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

• ChemBase ID: 228556
• Molecular Formular: C18H17N3O5S
• Molecular Mass: 387.40968
• Monoisotopic Mass: 387.08889166
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1cc(C(=O)O)ccc1
• Canonical SMILES: OC(=O)c1cccc(c1)S(=O)(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C
• InChI: InChI=1S/C18H17N3O5S/c1-12-16(17(22)21(20(12)2)14-8-4-3-5-9-14)19-27(25,26)15-10-6-7-13(11-15)18(23)24/h3-11,19H,1-2H3,(H,23,24)
• InChIKey: MKGJOSJIXMSQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01917220
• PubChem SID: 164284466
• PubChem CID: 1177192

CALCULATED PROPERTIES

• Acid pKa: 3.743556
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.33577815
• LogD (pH = 7.4): -1.8677429
• Log P: 1.420961
• Molar Refractivity: 100.4917 cm^3
• Polarizability: 38.16117 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%