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

• ChemBase ID: 228611
• Molecular Formular: C18H15Cl2N3O5S
• Molecular Mass: 456.2998
• Monoisotopic Mass: 455.01094696
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NS(=O)(=O)c1c(c(cc(c1)C(=O)O)Cl)Cl
• Canonical SMILES: Clc1cc(cc(c1Cl)S(=O)(=O)Nc1c(C)n(n(c1=O)c1ccccc1)C)C(=O)O
• InChI: InChI=1S/C18H15Cl2N3O5S/c1-10-16(17(24)23(22(10)2)12-6-4-3-5-7-12)21-29(27,28)14-9-11(18(25)26)8-13(19)15(14)20/h3-9,21H,1-2H3,(H,25,26)
• InChIKey: UCUCZUYKLXAAAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03150312
• PubChem SID: 164284521
• PubChem CID: 2384838

CALCULATED PROPERTIES

• Acid pKa: 3.645892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.777127
• LogD (pH = 7.4): -0.7655671
• Log P: 2.6290503
• Molar Refractivity: 110.1013 cm^3
• Polarizability: 42.09847 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Hydrophobicity(logP): 1.466

Product Information

• Purity: 95%