4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)sulfamoyl]benzoic acid

• ChemBase ID: 228614
• Molecular Formular: C18H17N3O5S
• Molecular Mass: 387.40968
• Monoisotopic Mass: 387.08889166
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)S(=O)(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H17N3O5S/c1-12-16(17(22)21(20(12)2)14-6-4-3-5-7-14)19-27(25,26)15-10-8-13(9-11-15)18(23)24/h3-11,19H,1-2H3,(H,23,24)
• InChIKey: CBGBGFKYQBHAAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)sulfamoyl]benzoic acid
• Synonyms: 4-(1,5-Dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-ylsulfamoyl)-benzoic acid

Database IDs

• CAS Number: 31816-70-3
• MDL Number: MFCD01848361
• PubChem SID: 164284524
• PubChem CID: 1497106

CALCULATED PROPERTIES

• Acid pKa: 3.5274744
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.5442934
• LogD (pH = 7.4): -1.9469006
• Log P: 1.420961
• Molar Refractivity: 100.4917 cm^3
• Polarizability: 38.161785 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.374

Product Information

• Purity: 95%