2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid

C16H13N5O5S — CID 171346754

IUPAC2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid
SMILESNS(=O)(=O)c1ccc(/N=N/c2c[nH]n(-c3ccccc3C(=O)O)c2=O)cc1
InChIInChI=1S/C16H13N5O5S/c17-27(25,26)11-7-5-10(6-8-11)19-20-13-9-18-21(15(13)22)14-4-2-1-3-12(14)16(23)24/h1-9,18H,(H,23,24)(H2,17,25,26)/b20-19+
InChIKeyGEZGHEFRKBRTNM-FMQUCBEESA-N
MW387.38 g/mol
LogP1.93
Rot. Bonds5

About 2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid

2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid (PubChem CID 171346754) has the molecular formula C16H13N5O5S and a molecular weight of 387.38 g/mol. Its IUPAC name is 2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid
PubChem CID171346754
Molecular FormulaC16H13N5O5S
Molecular Weight387.38 g/mol
Exact Mass387.06
IUPAC Name2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid
SMILESNS(=O)(=O)c1ccc(/N=N/c2c[nH]n(-c3ccccc3C(=O)O)c2=O)cc1
InChIInChI=1S/C16H13N5O5S/c17-27(25,26)11-7-5-10(6-8-11)19-20-13-9-18-21(15(13)22)14-4-2-1-3-12(14)16(23)24/h1-9,18H,(H,23,24)(H2,17,25,26)/b20-19+
InChIKeyGEZGHEFRKBRTNM-FMQUCBEESA-N
XLogP1.93
TPSA159.97 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.38
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[(3-oxo-2-phenyl-1H-pyrazol-4-yl)diazenyl]benzoate
CID 135790030
2-phenyl-4-[[4-(trifluoromethyl)phenyl]diazenyl]-1H-pyrazol-3-one
CID 135790031
4-[(4-aminonaphthalen-1-yl)diazenyl]benzenesulfonamide
CID 2725202
lithium 2-carboxybenzoate
CID 67386197
4-[[(E)-1-hydroxy-3-oxo-1,3-diphenylprop-1-en-2-yl]diazenyl]benzenesulfonamide
CID 135841430
4-[(3-carboxy-4-hydroxyphenyl)diazenyl]benzenesulfonate
CID 3746741
2-(2-hydroxy-3-phenyldiazenyl-5-sulfophenyl)benzoic acid
CID 175871554
benzenesulfonamide;boric acid
CID 160795607
2-carboxybenzoate;thallium(1+)
CID 101403196
2-carboxybenzoate;rubidium(1+)
CID 23665340
5-[[4-[[2,4-diamino-5-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 136917462
2-[(4-anilinophenyl)diazenyl]benzoic acid
CID 101005663

Frequently Asked Questions

What is the IUPAC name of 2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid?
The IUPAC name of 2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid (CID 171346754) is 2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid.
What is the SMILES notation for 2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid?
The canonical SMILES for 2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid is NS(=O)(=O)c1ccc(/N=N/c2c[nH]n(-c3ccccc3C(=O)O)c2=O)cc1.
What is the InChIKey of 2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid?
The InChIKey is GEZGHEFRKBRTNM-FMQUCBEESA-N. The full InChI is InChI=1S/C16H13N5O5S/c17-27(25,26)11-7-5-10(6-8-11)19-20-13-9-18-21(15(13)22)14-4-2-1-3-12(14)16(23)24/h1-9,18H,(H,23,24)(H2,17,25,26)/b20-19+.
What are the key properties of 2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid?
2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid has a molecular weight of 387.38 g/mol, XLogP of 1.93, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-oxo-4-[(4-sulfamoylphenyl)diazenyl]-1H-pyrazol-2-yl]benzoic acid is sourced from PubChem (CID 171346754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).