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

• ChemBase ID: 228699
• 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)ccc1Cl
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)Nc1c(=O)n(n(c1C)C)c1ccccc1)Cl
• InChI: InChI=1S/C18H16ClN3O5S/c1-11-16(17(23)22(21(11)2)13-6-4-3-5-7-13)20-28(26,27)15-10-12(18(24)25)8-9-14(15)19/h3-10,20H,1-2H3,(H,24,25)
• InChIKey: NIRNVOUEYNAKQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02711519
• PubChem SID: 164284609
• PubChem CID: 2329120

CALCULATED PROPERTIES

• Acid pKa: 3.7924721
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3153478
• LogD (pH = 7.4): -1.257295
• Log P: 2.0250056
• Molar Refractivity: 105.2965 cm^3
• Polarizability: 40.122868 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.851

Product Information

• Purity: 95%