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

• ChemBase ID: 228649
• Molecular Formular: C19H18ClN3O5S
• Molecular Mass: 435.88132
• Monoisotopic Mass: 435.06556937
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)N(S(=O)(=O)c1cc(C(=O)O)ccc1Cl)C
• Canonical SMILES: OC(=O)c1ccc(c(c1)S(=O)(=O)N(c1c(=O)n(n(c1C)C)c1ccccc1)C)Cl
• InChI: InChI=1S/C19H18ClN3O5S/c1-12-17(18(24)23(21(12)2)14-7-5-4-6-8-14)22(3)29(27,28)16-11-13(19(25)26)9-10-15(16)20/h4-11H,1-3H3,(H,25,26)
• InChIKey: FYSXOAMEZRDVQM-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)(methyl)sulfamoyl]benzoic acid
• IUPAC Traditional name: 4-chloro-3-[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)(methyl)sulfamoyl]benzoic acid
• Synonyms: 4-Chloro-3-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)-methyl-sulfamoyl]-benzoic acid

Database IDs

• MDL Number: MFCD03949028
• PubChem SID: 164284559
• PubChem CID: 2341165

CALCULATED PROPERTIES

• Acid pKa: 3.7917027
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.53847146
• LogD (pH = 7.4): -1.0174918
• Log P: 2.2486818
• Molar Refractivity: 110.1932 cm^3
• Polarizability: 41.949364 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.086

Product Information

• Purity: 95%