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

• ChemBase ID: 228596
• Molecular Formular: C18H16ClN3O5S
• Molecular Mass: 421.85474
• Monoisotopic Mass: 421.04991931
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1cc(C(=O)O)cc(c1)Cl
• Canonical SMILES: Clc1cc(cc(c1)S(=O)(=O)Nc1c(=O)n(n(c1C)C)c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H16ClN3O5S/c1-11-16(17(23)22(21(11)2)14-6-4-3-5-7-14)20-28(26,27)15-9-12(18(24)25)8-13(19)10-15/h3-10,20H,1-2H3,(H,24,25)
• InChIKey: VYXKKWQWHAZJII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02720438
• PubChem SID: 164284506
• PubChem CID: 2369454

CALCULATED PROPERTIES

• Acid pKa: 3.563208
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.09409966
• LogD (pH = 7.4): -1.3372245
• Log P: 2.0250056
• Molar Refractivity: 105.2965 cm^3
• Polarizability: 40.09512 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 1.151

Product Information

• Purity: 95%