2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid

C24H19N5O7S — CID 99116533

IUPAC2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C24H19N5O7S/c1-14-21(22(30)29(27-14)16-7-3-2-4-8-16)26-25-15-11-12-20(18(13-15)24(33)34)37(35,36)28-19-10-6-5-9-17(19)23(31)32/h2-13,21,28H,1H3,(H,31,32)(H,33,34)/b26-25+/t21-/m0/s1
InChIKeyBXHJDVXJHWGGDE-WHEOYJBGSA-N
MW521.51 g/mol
LogP3.76
Rot. Bonds8

About 2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid

2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid (PubChem CID 99116533) has the molecular formula C24H19N5O7S and a molecular weight of 521.51 g/mol. Its IUPAC name is 2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid.

Molecular Properties

Compound Name2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid
PubChem CID99116533
Molecular FormulaC24H19N5O7S
Molecular Weight521.51 g/mol
Exact Mass521.10
IUPAC Name2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid
SMILESCC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C24H19N5O7S/c1-14-21(22(30)29(27-14)16-7-3-2-4-8-16)26-25-15-11-12-20(18(13-15)24(33)34)37(35,36)28-19-10-6-5-9-17(19)23(31)32/h2-13,21,28H,1H3,(H,31,32)(H,33,34)/b26-25+/t21-/m0/s1
InChIKeyBXHJDVXJHWGGDE-WHEOYJBGSA-N
XLogP3.76
TPSA178.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[5-[[(4S)-1-(2,5-dichloro-4-sulfophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-2-methylphenyl]sulfonylamino]benzoic acid
CID 129405975
4-[4-[[3-[(2-ethylphenyl)sulfamoyl]-4-methylphenyl]diazenyl]-3-methyl-5-oxo-4H-pyrazol-1-yl]benzenesulfonic acid
CID 21124510
(4S)-5-methyl-4-[(3-methylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98295031
sodium 2-[[2-chloro-4-[[1-(3-chlorophenyl)-3-methyl-5-oxo-4H-pyrazol-4-yl]diazenyl]-5-hydroxyphenyl]sulfonylamino]benzoate
CID 135570496
(4R)-5-methyl-4-[(4-methylsulfonylphenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98285017
(4S)-4-[(4-chlorophenyl)diazenyl]-5-methyl-2-phenyl-4H-pyrazol-3-one
CID 98219390
(4S)-5-methyl-4-[(3-nitrophenyl)diazenyl]-2-phenyl-4H-pyrazol-3-one
CID 98126919
calcium 2-[[3-methyl-5-oxo-1-(4-sulfonatophenyl)-4H-pyrazol-4-yl]diazenyl]benzoate
CID 3017757
barium(2+);4-(3-methyl-5-oxo-4-phenyldiazenyl-4H-pyrazol-1-yl)benzenesulfonate
CID 21124835
5-chloro-2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]benzenesulfonate
CID 171157414
N-[4-[(3-methylphenyl)diazenyl]-5-oxo-1-phenyl-4H-pyrazol-3-yl]acetamide
CID 3850753
sodium 2-[[2-hydroxy-7-[(3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl)diazenyl]naphthalen-1-yl]diazenyl]-4-sulfophenolate
CID 136917485

Frequently Asked Questions

What is the IUPAC name of 2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid?
The IUPAC name of 2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid (CID 99116533) is 2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid.
What is the SMILES notation for 2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid?
The canonical SMILES for 2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid is CC1=NN(c2ccccc2)C(=O)[C@H]1/N=N/c1ccc(S(=O)(=O)Nc2ccccc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid?
The InChIKey is BXHJDVXJHWGGDE-WHEOYJBGSA-N. The full InChI is InChI=1S/C24H19N5O7S/c1-14-21(22(30)29(27-14)16-7-3-2-4-8-16)26-25-15-11-12-20(18(13-15)24(33)34)37(35,36)28-19-10-6-5-9-17(19)23(31)32/h2-13,21,28H,1H3,(H,31,32)(H,33,34)/b26-25+/t21-/m0/s1.
What are the key properties of 2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid?
2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid has a molecular weight of 521.51 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-carboxyphenyl)sulfamoyl]-5-[[(4S)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]diazenyl]benzoic acid is sourced from PubChem (CID 99116533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).