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85409-56-9 | 2,4-DIHYDRO-4-[(4-METHOXY-2-NITROPHENYL)AZO]-1-[2-METHOXY-5-[[2-(PROPIONYLOXY)ETHYL]SULFONYL]PHENYL]-5-METHYL-3H-PYRAZOL-3-ONE
CAS No: 85409-56-9 Catalog No: AG004K9U MDL No:
Product Description
Catalog Number:
AG004K9U
Chemical Name:
2,4-DIHYDRO-4-[(4-METHOXY-2-NITROPHENYL)AZO]-1-[2-METHOXY-5-[[2-(PROPIONYLOXY)ETHYL]SULFONYL]PHENYL]-5-METHYL-3H-PYRAZOL-3-ONE
CAS Number:
85409-56-9
Molecular Formula:
C23H27N5O9S
Molecular Weight:
549.5536
IUPAC Name:
2-[4-methoxy-3-[4-[(4-methoxy-2-nitrophenyl)diazenyl]-5-methyl-3-oxopyrazolidin-1-yl]phenyl]sulfonylethyl propanoate
InChI:
InChI=1S/C23H27N5O9S/c1-5-21(29)37-10-11-38(33,34)16-7-9-20(36-4)19(13-16)27-14(2)22(23(30)26-27)25-24-17-8-6-15(35-3)12-18(17)28(31)32/h6-9,12-14,22H,5,10-11H2,1-4H3,(H,26,30)
InChI Key:
ILPRZRUGQLMRDZ-UHFFFAOYSA-N
SMILES:
CCC(=O)OCCS(=O)(=O)c1ccc(c(c1)N1NC(=O)C(C1C)N=Nc1ccc(cc1[N+](=O)[O-])OC)OC
EC Number:
287-126-1
Properties
Complexity:
983
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
549.153g/mol
Formal Charge:
0
Heavy Atom Count:
38
Hydrogen Bond Acceptor Count:
12
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
549.555g/mol
Monoisotopic Mass:
549.153g/mol
Rotatable Bond Count:
11
Topological Polar Surface Area:
190A^2
Undefined Atom Stereocenter Count:
2
Undefined Bond Stereocenter Count:
0
XLogP3:
3.1
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