1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid

C17H15N3O5S — CID 169372239

IUPAC1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(N3N=C(C(=O)O)CC3=O)c2)cc1
InChIInChI=1S/C17H15N3O5S/c1-11-5-7-14(8-6-11)26(24,25)19-12-3-2-4-13(9-12)20-16(21)10-15(18-20)17(22)23/h2-9,19H,10H2,1H3,(H,22,23)
InChIKeyJUITYKCUMVASGT-UHFFFAOYSA-N
MW373.39 g/mol
LogP1.97
Rot. Bonds5

About 1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid

1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid (PubChem CID 169372239) has the molecular formula C17H15N3O5S and a molecular weight of 373.39 g/mol. Its IUPAC name is 1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
PubChem CID169372239
Molecular FormulaC17H15N3O5S
Molecular Weight373.39 g/mol
Exact Mass373.07
IUPAC Name1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
SMILESCc1ccc(S(=O)(=O)Nc2cccc(N3N=C(C(=O)O)CC3=O)c2)cc1
InChIInChI=1S/C17H15N3O5S/c1-11-5-7-14(8-6-11)26(24,25)19-12-3-2-4-13(9-12)20-16(21)10-15(18-20)17(22)23/h2-9,19H,10H2,1H3,(H,22,23)
InChIKeyJUITYKCUMVASGT-UHFFFAOYSA-N
XLogP1.97
TPSA116.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.39
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_A(7)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-N-[3-(2-oxoimidazolidin-1-yl)phenyl]benzenesulfonamide
CID 110874022
1-[3-(2,2-dicyanoethenylamino)phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid
CID 168544113
4-methyl-N-[3-(2-methyl-4-oxoquinazolin-3-yl)phenyl]benzenesulfonamide
CID 7553748
4-methyl-N-(3-methylphenyl)benzenesulfonamide fluoride
CID 21210525
3-(3-ethoxycarbonyl-5-oxo-4H-pyrazol-1-yl)benzenesulfonic acid
CID 19001194
N-[3-(1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370990
1-(2,4-dimethylphenyl)-5-oxo-4H-pyrazole-3-carboxylic acid
CID 61389334
2-[4-(3-chlorophenyl)piperazin-1-yl]-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 50766095
4-methyl-N-[3-[(2R)-3-(4-methylphenyl)-4-oxo-1,3-thiazolidin-2-yl]phenyl]benzenesulfonamide
CID 93125424
3-[1-[3-[(4-methylphenyl)sulfonylamino]phenyl]triazol-4-yl]pyridine-4-carboxylic acid
CID 175905249
3-[(4-methylphenyl)sulfonylamino]-5-methylsulfonylbenzoic acid
CID 169371114
N-[3-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]acetamide
CID 820347

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
The IUPAC name of 1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid (CID 169372239) is 1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
The canonical SMILES for 1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid is Cc1ccc(S(=O)(=O)Nc2cccc(N3N=C(C(=O)O)CC3=O)c2)cc1.
What is the InChIKey of 1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
The InChIKey is JUITYKCUMVASGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O5S/c1-11-5-7-14(8-6-11)26(24,25)19-12-3-2-4-13(9-12)20-16(21)10-15(18-20)17(22)23/h2-9,19H,10H2,1H3,(H,22,23).
What are the key properties of 1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid?
1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid has a molecular weight of 373.39 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-methylphenyl)sulfonylamino]phenyl]-5-oxo-4H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 169372239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).