Synthesis and Characterization of (pipzH2) (pdcH)2·2H2O (1)

In order to test a near-infrared fluorescent probe in which intramolecular luminescence is suppressed, cells grown by culture can be conventionally used. The probe molecules released in the cell culture medium should not be detected by fluorescence microscopy. Uptake by the cells activates the probe and produces a fluorescent signal from the cells containing the probe. Therefore, the cultured cells can be examined by microscopy to reveal that the activation is due to intracellular uptake of the probe to be tested. Microscopic examination of cultured cells is also a convenient means of determining whether activation occurs in one or more intracellular compartments.

 

The proton transfer compound (pipzH2)(pdcH)2·2H2O was  prepared by the reaction of pyrazole-3,5-dicarboxylic acid  (pdcH2), with piperazine, (pipz). IR spectroscopy of the proton transfer ion pair shows a strong, broad and branched band at 3124–2163 cm−1 attributed to aliphatic C–H stretching vibration of piperazinium and 5-carboxy-1H-pyrazole-3-carboxylato unit. The NH2 + stretching vibrations, which are also strongly broadened, are  seen in the same range.

 

Other strong bands at 1327 and 1670 cm−1  are related  to ν(COO-) symmetric and antisymmetric stretching vibrations of the carboxylate anion [36], At 1577 cm−1, there is  a sharp band for N–H scissoring of the piperazinium ion,  which is seen for piperazine at 1550 cm−1. Sharp and relatively strong bands near 1147 cm−1  are attributed to C–N  stretching vibrations. These bands are also present in the  spectrum of piperazine. In the region of 1541–1496 cm−1,  sharp and relatively strong peaks are attributed to aromatic  C–C of the (pdcH)− ring.

 

X‑ray Crystallographic Structure Determination of 1 Crystal and structure refinement data of compound 1 are given in Table 1. The numbering scheme and the molecular  structure are presented in Fig. 1. The molecular structure of 1 shows that two protons  are transferred from two pdcH2 to the N atoms of the piperazine. Thus, the cation to anion ratio is 1:2. The  piperazinium ring is not planar, having a total puckering amplitude QT of 0.575(2) Å, and a chair conformation [φ = 0.0000 and θ = 0.80(1)°] [37]. The pyrazole  ring is planar (the C3–N2–N3–C5, N3–N2–C3–C4, N2–C3–C4–C5, N2–N3–C5–C4 and C3–C4–C5–N3 torsion angles are equal to −0.86(13), 0.95(14), −0.62(13),  0.43(14) and 0.12(14), respectively). In each anion equivalence of the C–N bond lengths (Table 2) suggests some degree of delocalization of π-electron density in these  fragments.

 

The compound 1 has similar structure differing in the number of water molecules [38]. Reported structure (1′)  has 4 molecules of water as a monoclinic crystal with  space group P21/c and has two molecules per unit cell. Although their syntheses were not the same (the compounds 1′ was obtained from a solution of 3,5-pyrazoledicarboxylic acid, Cd(NO3)2·4H2O and piperazine), but both crystal structure were stabilized by strong intermolecular  O–H⋯O and weak C–H⋯O hydrogen bonds, linking the ions to form a three dimensional network [38].

 

In the structure of 1, two water molecules are interacted  by 2 sets of intermolecular O–H⋯O type hydrogen bonding interactions between the water molecules and the oxygen atoms of carboxylate groups, with O···O distances in the range of 2.8894(19)–2.915(2) Å, while in the structure of 1′, four water molecules are interacted by 5 sets of intermolecular O–H⋯O type hydrogen bonding interactions, with O···O distances in the range of 2.746(3)–2.858(3) Å. 

 

Then the interactions between the water molecules become stronger with an increasing number of water. The non-covalent interactions play an important role in self-association of the crystal system. The intermolecular N–H⋯O, N–H⋯N, O–H⋯O and C–H⋯O hydrogen bonds (Table 3) between (pipzH2) 2+ and (pdcH)− are responsible for extending the structure 1, into three dimensions resulting in a supramolecular network. The main intermolecular  H-bonding involves a proton on O3 and a carboxyl oxygen [O3–H3O⋯O2#2, 2.435(2) Å, #2=x, y, z+1], while one other strong hydrogen bond involves a proton on N1 and another carboxyl oxygen [N1–H2N⋯O1#2, 2.7650(19) Å] (Table 3).

 

It is of interest to note that the crystal-packing diagram indicates a layered structure. The space between two layers of (pdcH)− fragments is filled with a layer of (pipzH2) 2+cations and water molecules.
In addition, interactions consisting of ion-pairing and π–π stacking [with centroid–centroid distances=3.552(2) for cg1⋯cg1 (−x, 1−y, 1−z) and 3.354(2) Å for cg1⋯cg1 (1−x, 1−y, 1−z)]; [cg1 is the centroid for the ring N3/N2/C3-C5] between two cations are also present. 

Synthesis and Characterization of (pipzH2) [Zn(pdc)2(H2O)2]·6H2O (2)
The complex 2 was synthesized by reaction of zinc(II) nitrate tetrahydrate with the proton transfer compound 1. In the IR spectrum of 2, the band υas(COO) appears at 1626 cm−1, together with the υs(COO) band at 1327 cm−1.  The value of ∆(υas(COO) – υs(COO)) amounts to 299 cm−1 indicating the presence of a carboxylate group coordinated to the metal ion in a unidentate mode [39–41],  which is in agreement with the crystal structure. The broad and strong bands in the range 3500–3250 cm− 1 can be assigned to O–H and N–H stretching vibrations of the O–H⋯O and N–H⋯O hydrogen bonded groups. 

 

In addition, the aromatic C–H stretching vibrations of the pdc2− ligand and pipzH22+ cation should occur in the range 3200–2450 cm− 1[42, 43]. The NH2 + stretching vibrations, which are strongly broadened, are also seen in this range. At 1574 cm−1 there is a sharp band for scissoring N–H of piperazinium ion, which is seen for piperazine in 1550 cm−1. Sharp and relatively strong bands near 1036 cm−1 are attributed to C–N stretching vibration.  In the region near 1466 cm−1 sharp and relatively strong bands are attributed to the pdc2− ring vibrations.
 

In order to test a near-infrared fluorescent probe in which intramolecular luminescence is suppressed, cells grown by culture can be conventionally used:

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CAS No. 101028-38-0 2,2'-Bipyridine, 4,4'-bis(methylthio)- Catalog No.:AG0003KF MDL No.: MF:C12H12N2S2 MW:248.3671	CAS No. 101028-40-4 [2,2'-Bipyridine]-4,4'(1H,1'H)-dithione Catalog No.:AG0003KE MDL No.: MF:C10H8N2S2 MW:220.3139	CAS No. 101028-77-7 Silane, [(trimethylsilyl)methylidyne]tris[chlorodimethyl- (9CI) Catalog No.:AG0003KD MDL No.: MF:C10H27Cl3Si4 MW:366.0224
CAS No. 101029-00-9 Thallium, compd. with thorium (1:1) Catalog No.:AG0003KC MDL No.: MF:ThTl MW:436.4214	CAS No. 101029-04-3 Barium, compd. with zinc (1:2) Catalog No.:AG0003LG MDL No.: MF:BaZn2 MW:268.0870	CAS No. 101029-43-0 Benzoic acid, 2-[[[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]amino]sulfonyl]-, methyl ester, mixt. with 2-chloro-N-[[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)amino]carbonyl]benzenesulfonamide Catalog No.:AG0003LF MDL No.: MF:C26H27ClN10O10S2 MW:739.1366
CAS No. 10103-06-7 Naphthalene, 2,3-dimethoxy- Catalog No.:AG0003LN MDL No.:MFCD05664308 MF:C12H12O2 MW:188.2225	CAS No. 10103-17-0 9-Octadecenoic acid (9Z)-, compd. with N,N-diethylethanamine (1:1) Catalog No.:AG0003LM MDL No.: MF: MW:	CAS No. 10103-43-2 Thiosulfuric acid (H2S2O3), ammonium salt (1:1) Catalog No.:AG0003LL MDL No.: MF:H5NO3S2 MW:131.1746
CAS No. 10103-48-7 Phosphoric acid, copper salt (1:?) Catalog No.:AG0003LK MDL No.: MF:CuO4P MW:158.5174	CAS No. 101030-70-0 2-Butenamide, 3-chloro-N-[(4-hydroxy-3-methoxyphenyl)methyl]- Catalog No.:AG0003LE MDL No.: MF:C12H14ClNO3 MW:255.6975	CAS No. 101030-73-3 Benzenesulfonyl fluoride, 3-[4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)-2-buten-1-yl]- Catalog No.:AG0003LD MDL No.: MF:C11H5F7O3S MW:350.2094
CAS No. 101030-74-4 Cyclobutaneacetic acid, α-hydroxy-α-1-propyn-1-yl-, 1-methyl-4-piperidinyl ester Catalog No.:AG0003LC MDL No.: MF:C15H23NO3 MW:265.3480	CAS No. 101032-44-4 4,6-Heptadien-1-ol, methanesulfonate, (E)- (9CI) Catalog No.:AG0003LB MDL No.: MF:C8H14O3S MW:190.2600	CAS No. 101032-45-5 1,3-Heptadiene, 7-bromo-, (3E)- Catalog No.:AG0003LA MDL No.: MF:C7H11Br MW:175.0662
CAS No. 101032-99-9 Zinc, chloro(2,2-difluoroethenyl)- Catalog No.:AG0003L9 MDL No.: MF:C2HClF2Zn MW:163.8591	CAS No. 101033-03-8 Benzoic acid, 4-(1,3-dithiolan-2-yl)- Catalog No.:AG0003L8 MDL No.:MFCD06254774 MF:C10H10O2S2 MW:226.3152	CAS No. 101033-09-4 2-Pentanone, 5-(1,3-dithian-2-yl)- Catalog No.:AG0003L7 MDL No.: MF:C9H16OS2 MW:204.3527
CAS No. 101033-44-7 Zirconium, tetrakis[2-[bis(2-hydroxyethyl)amino-κN]ethanolato-κO]- Catalog No.:AG0003L6 MDL No.: MF: MW:	CAS No. 101034-97-3 Zirconium, fluorohydroxyoxo- (9CI) Catalog No.:AG0003L5 MDL No.: MF:FHO2Zr MW:143.2291	CAS No. 101038-49-7 Hydrazinecarboxamide, 2-(2-hydroxy-4-oxo-1(4H)-naphthalenylidene)- Catalog No.:AG0003L4 MDL No.: MF:C11H9N3O3 MW:231.2075
CAS No. 101038-63-5 Benzoic acid, 4-(1-pyrrolidinyl)-, ethyl ester Catalog No.:AG0003L3 MDL No.: MF:C13H17NO2 MW:219.2796	CAS No. 101038-65-7 Benzoic acid, 4-(1-piperidinyl)-, ethyl ester Catalog No.:AG0003L2 MDL No.:MFCD09473342 MF:C14H19NO2 MW:233.3062	CAS No. 1010386-62-5 3H-IndoliuM, 2-[3-[1,3-dihydro-3,3-diMethyl-1-[6-oxo-6-(2-propyn-1-ylaMino)hexyl]-5-sulfo-2H-indol-2-ylidene]-1-propen-1-yl]-1-ethyl-3,3-diMethyl-5-sulfo- Catalog No.:AG0003L0 MDL No.: MF:C34H42N3O7S2+ MW:668.8432
CAS No. 1010386-73-8 3-Pyrrolidinecarbonitrile, 1-(phenylmethyl)-, hydrochloride (1:1), (3R)- Catalog No.:AG0003KZ MDL No.: MF: MW:	CAS No. 101039-82-1 Uridine, 2'-deoxy-5-iodo-5'-O-(triphenylmethyl)-, 3'-methanesulfonate Catalog No.:AG0003L1 MDL No.: MF:C29H27IN2O7S MW:674.5034	CAS No. 10104-42-4 Lithium, (4-butylphenyl)- Catalog No.:AG0003LH MDL No.: MF:C10H13Li MW:140.1512
CAS No. 101040-83-9 Piperazine, 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(3-methoxypropyl)-, (2Z)-2-butenedioate (1:2) Catalog No.:AG0003MC MDL No.: MF:C30H35ClN2O9S MW:635.1249	CAS No. 101040-85-1 Piperazine, 1-(8-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(2-ethoxyethyl)-, (2Z)-2-butenedioate (1:1) Catalog No.:AG0003MB MDL No.: MF:C26H31ClN2O5S MW:519.0527	CAS No. 101040-93-1 Piperazine, 1-(2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(2-methoxyethyl)-, (2Z)-2-butenedioate (1:2) Catalog No.:AG0003MA MDL No.: MF:C29H33ClN2O9S MW:621.0983
CAS No. 101040-99-7 Piperazine, 1-(2-chloro-10,11-dihydrodibenzo[b,f]thiepin-10-yl)-4-(2-phenoxyethyl)-, (2Z)-2-butenedioate (1:1) Catalog No.:AG0003M9 MDL No.: MF:C30H31ClN2O5S MW:567.0955	CAS No. 101042-87-9 Urea, N-(3-chlorophenyl)-N'-(3-methyl-2-thiazolidinylidene)- Catalog No.:AG0003M8 MDL No.: MF:C11H12ClN3OS MW:269.7505	CAS No. 1010422-13-5 3-Pyridazinamine, N-cyclobutyl- Catalog No.:AG0003LZ MDL No.: MF:C8H11N3 MW:149.1930
CAS No. 1010422-22-6 1-Piperidinecarboxylic acid, 4-[[(2-methoxyphenyl)sulfonyl]amino]-, 1,1-dimethylethyl ester Catalog No.:AG0003LY MDL No.: MF:C17H26N2O5S MW:370.4637	CAS No. 1010422-23-7 Benzene, 1-bromo-3-fluoro-2-propoxy- Catalog No.:AG0003LX MDL No.: MF:C9H10BrFO MW:233.0775	CAS No. 1010422-24-8 2-Pyridinamine, 5-bromo-N-cyclopropyl-3-nitro- Catalog No.:AG0003LW MDL No.:MFCD08692115 MF:C8H8BrN3O2 MW:258.0720
CAS No. 1010422-26-0 3-Pyridazinamine, 6-chloro-N-cyclobutyl- Catalog No.:AG0003LV MDL No.: MF:C8H10ClN3 MW:183.6381	CAS No. 1010422-27-1 Benzene, 1-bromo-3-fluoro-2-(2-propen-1-yloxy)- Catalog No.:AG0003LU MDL No.:MFCD11036145 MF:C9H8BrFO MW:231.0616	CAS No. 1010422-51-1 Pyridine, 5-bromo-4-methyl-2-(trifluoromethyl)- Catalog No.:AG0003LT MDL No.:MFCD18257679 MF:C7H5BrF3N MW:240.0205
CAS No. 1010422-52-2 Pyridine, 5-bromo-3-methyl-2-(trifluoromethyl)- Catalog No.:AG0003LS MDL No.:MFCD18257678 MF:C7H5BrF3N MW:240.0205	CAS No. 1010422-53-3 Pyridine, 3-bromo-2-methyl-6-(trifluoromethyl)- Catalog No.:AG0003LR MDL No.:MFCD18255964 MF:C7H5BrF3N MW:240.0205	CAS No. 1010422-66-8 1-Piperidinecarboxylic acid, 4-[(2,2-difluoroethyl)amino]-, 1,1-dimethylethyl ester Catalog No.:AG0003LQ MDL No.: MF:C12H22F2N2O2 MW:264.3121
CAS No. 1010422-92-0 2-Pyridinecarboxylic acid, 6-(trifluoromethyl)-, ethyl ester Catalog No.:AG0003LP MDL No.:MFCD11036140 MF:C9H8F3NO2 MW:219.1605	CAS No. 101043-44-1 Thiophene, 2-ethyl-, 1,1-dioxide Catalog No.:AG0003M7 MDL No.: MF:C6H8O2S MW:144.1915	CAS No. 101043-55-4 [1,1'-Biphenyl]-2-ol, 4'-methyl- Catalog No.:AG0003M6 MDL No.:MFCD06802423 MF:C13H12O MW:184.2338
CAS No. 101043-65-6 Pyrene, 1-nitro-6-nitroso- Catalog No.:AG0003M5 MDL No.: MF:C16H8N2O3 MW:276.2463	CAS No. 101043-98-5 Mercury, [4-(acetyloxy)phenyl]chloro- Catalog No.:AG0003M4 MDL No.: MF:C8H7ClHgO2 MW:371.1830	CAS No. 1010446-31-7 1-Pyrrolidinecarboxylic acid, 3-(1-piperazinyl)-, 1,1-dimethylethyl ester, (3S)- Catalog No.:AG0003LO MDL No.:MFCD18633366 MF:C13H25N3O2 MW:255.3565
CAS No. 101045-82-3 Ethanone, 2-[(4-amino-5-benzoyl-3-phenyl-2-thienyl)thio]-1-phenyl- Catalog No.:AG0003M3 MDL No.: MF:C25H19NO2S2 MW:429.5539	CAS No. 101045-94-7 3-Pyridinecarbonitrile, 6-cyclopropyl-1,2-dihydro-2-thioxo- Catalog No.:AG0003M2 MDL No.: MF:C9H8N2S MW:176.2382	CAS No. 101046-14-4 Benzaldehyde, 2-[(4-bromophenyl)methoxy]- Catalog No.:AG0003M1 MDL No.:MFCD00595786 MF:C14H11BrO2 MW:291.1399
CAS No. 101046-16-6 Benzonitrile, 4-[6-(dimethylamino)-2-benzofuranyl]- Catalog No.:AG0003M0 MDL No.: MF:C17H14N2O MW:262.3059	CAS No. 101048-47-9 Benzonitrile, 4-[(1E)-4,4,4-trifluoro-3-oxo-1-buten-1-yl]- Catalog No.:AG0003MV MDL No.: MF:C11H6F3NO MW:225.1666	CAS No. 101048-56-0 Benzonitrile, 3-[(1E)-4,4,4-trifluoro-3-oxo-1-buten-1-yl]- Catalog No.:AG0003MU MDL No.: MF:C11H6F3NO MW:225.1666
CAS No. 101048-76-4 Benzonitrile, 2-fluoro-4-formyl- Catalog No.:AG0003MT MDL No.:MFCD06738989 MF:C8H4FNO MW:149.1219	CAS No. 101048-77-5 Benzonitrile, 2-chloro-4-formyl- Catalog No.:AG0003MS MDL No.:MFCD18392411 MF:C8H4ClNO MW:165.5765	CAS No. 101051-39-2 1-Decen-3-one, 2-fluoro- Catalog No.:AG0003MR MDL No.: MF:C10H17FO MW:172.2398
CAS No. 101051-51-8 Hexanoic acid, 2-ethyl-2-(hydroxymethyl)- Catalog No.:AG0003MQ MDL No.: MF:C9H18O3 MW:174.2374	CAS No. 101051-90-5 Benzene, tribromofluoro- (9CI) Catalog No.:AG0003MP MDL No.: MF:C6H2Br3F MW:332.7905	CAS No. 101053-08-1 Bicyclo[2.2.1]heptane-2,3-diol, 1,7,7-trimethyl-, 2,3-diacetate Catalog No.:AG0003MO MDL No.: MF:C14H22O4 MW:254.3221
CAS No. 101054-93-7 2-Butanol, 4,4,4-trifluoro- Catalog No.:AG0003MN MDL No.:MFCD07784221 MF:C4H7F3O MW:128.0930	CAS No. 101054-97-1 2-Butanol, 1,1,1-trifluoro-, (2R)- Catalog No.:AG0003MM MDL No.: MF:C4H7F3O MW:128.0930	CAS No. 101055-56-5 4-Imidazolidinone, 1-benzoyl-2-(1,1-dimethylethyl)-3-methyl-, (2S)- Catalog No.:AG0003ML MDL No.: MF:C15H20N2O2 MW:260.3315
CAS No. 101055-57-6 4-Imidazolidinone, 1-benzoyl-2-(1,1-dimethylethyl)-3-methyl-, (2R)- Catalog No.:AG0003MK MDL No.: MF:C15H20N2O2 MW:260.3315	CAS No. 101055-58-7 1,3,5-Hexatrien-1-one, (3Z)- Catalog No.:AG0003MJ MDL No.: MF:C6H6O MW:94.1112	CAS No. 101055-68-9 Phosphine, (2-methylpropylidyne)- (9CI) Catalog No.:AG0003MI MDL No.: MF:C4H9P MW:88.0880
CAS No. 101055-69-0 Phosphine, (3,3-dimethylbutylidyne)- Catalog No.:AG0003MH MDL No.: MF:C6H13P MW:116.1412	CAS No. 101055-70-3 Phosphine, (tricyclo[3.3.1.13,7]dec-1-ylmethylidyne)- Catalog No.:AG0003MG MDL No.: MF:C11H17P MW:180.2264	CAS No. 101055-71-4 Phosphine, [(1-methylcyclohexyl)methylidyne]- Catalog No.:AG0003MF MDL No.: MF:C8H15P MW:142.1785
CAS No. 101055-79-2 1,4-Methanopentalene-2-carbonyl chloride, octahydro- Catalog No.:AG0003ME MDL No.: MF:C10H13ClO MW:184.6626	CAS No. 101055-82-7 1,4-Methanopentalene-3-carbonyl chloride, octahydro- Catalog No.:AG0003MD MDL No.: MF:C10H13ClO MW:184.6626	CAS No. 137993-41-0 1H,5H,11H,15H-Xantheno[2,3,4-ij:5,6,7-i'j']diquinolizin-18-ium, 9-cyano-2,3,6,7,12,13,16,17-octahydro-, perchlorate (1:1) Catalog No.:AG0003KB MDL No.:MFCD00467020 MF:C26H26ClN3O5 MW:495.9547