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85135-97-3 | SODIUM 2-[3-[[4,5-DIHYDRO-5-OXO-1,3-DIPHENYL-1H-PYRAZOL-4-YL]AZO]-4-HYDROXYBENZOYL]BENZOATE
CAS No: 85135-97-3 Catalog No: AG004NMP MDL No:
Product Description
Catalog Number:
AG004NMP
Chemical Name:
SODIUM 2-[3-[[4,5-DIHYDRO-5-OXO-1,3-DIPHENYL-1H-PYRAZOL-4-YL]AZO]-4-HYDROXYBENZOYL]BENZOATE
CAS Number:
85135-97-3
Molecular Formula:
C29H19N4NaO5
Molecular Weight:
526.4747
IUPAC Name:
sodium;2-[4-hydroxy-3-[(5-oxo-1,3-diphenyl-4H-pyrazol-4-yl)diazenyl]benzoyl]benzoate
InChI:
InChI=1S/C29H20N4O5.Na/c34-24-16-15-19(27(35)21-13-7-8-14-22(21)29(37)38)17-23(24)30-31-26-25(18-9-3-1-4-10-18)32-33(28(26)36)20-11-5-2-6-12-20;/h1-17,26,34H,(H,37,38);/q;+1/p-1
InChI Key:
OBPXHPBPMVNHLV-UHFFFAOYSA-M
SMILES:
Oc1ccc(cc1N=NC1C(=NN(C1=O)c1ccccc1)c1ccccc1)C(=O)c1ccccc1C(=O)[O-].[Na+]
EC Number:
285-718-4
Properties
Complexity:
946
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
2
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
526.125g/mol
Formal Charge:
0
Heavy Atom Count:
39
Hydrogen Bond Acceptor Count:
8
Hydrogen Bond Donor Count:
1
Isotope Atom Count:
0
Molecular Weight:
526.484g/mol
Monoisotopic Mass:
526.125g/mol
Rotatable Bond Count:
7
Topological Polar Surface Area:
135A^2
Undefined Atom Stereocenter Count:
1
Undefined Bond Stereocenter Count:
0
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