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Home > Nitro Compounds > 70528-91-5
70528-91-5 | 2,4-DIHYDRO-5-METHYL-4-[[4-(METHYLSULFONYL)-2-NITROPHENYL]AZO]-2-PHENYL-3H-PYRAZOL-3-IMINE
CAS No: 70528-91-5 Catalog No: AG005I4W MDL No:
Product Description
Catalog Number:
AG005I4W
Chemical Name:
2,4-DIHYDRO-5-METHYL-4-[[4-(METHYLSULFONYL)-2-NITROPHENYL]AZO]-2-PHENYL-3H-PYRAZOL-3-IMINE
CAS Number:
70528-91-5
Molecular Formula:
C17H16N6O4S
Molecular Weight:
400.4117
IUPAC Name:
5-methyl-4-[(4-methylsulfonyl-2-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-imine
InChI:
InChI=1S/C17H16N6O4S/c1-11-16(17(18)22(21-11)12-6-4-3-5-7-12)20-19-14-9-8-13(28(2,26)27)10-15(14)23(24)25/h3-10,16,18H,1-2H3
InChI Key:
GHPLSOVHHRFMFR-UHFFFAOYSA-N
SMILES:
CC1=NN(C(=N)C1N=Nc1ccc(cc1[N+](=O)[O-])S(=O)(=O)C)c1ccccc1
EC Number:
274-661-0
Properties
Complexity:
778
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
400.095g/mol
Formal Charge:
0
Heavy Atom Count:
28
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
400.413g/mol
Monoisotopic Mass:
400.095g/mol
Rotatable Bond Count:
4
Topological Polar Surface Area:
153A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5
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