2-({[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]methyl}sulfanyl)benzoic acid

• ChemBase ID: 234360
• Molecular Formular: C20H19N3O4S
• Molecular Mass: 397.44756
• Monoisotopic Mass: 397.1096271
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)CSc1c(C(=O)O)cccc1
• Canonical SMILES: O=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)CSc1ccccc1C(=O)O
• InChI: InChI=1S/C20H19N3O4S/c1-13-18(19(25)23(22(13)2)14-8-4-3-5-9-14)21-17(24)12-28-16-11-7-6-10-15(16)20(26)27/h3-11H,12H2,1-2H3,(H,21,24)(H,26,27)
• InChIKey: WDGWYAVMAFUOCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]methyl}sulfanyl)benzoic acid
• IUPAC Traditional name: 2-({[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]methyl}sulfanyl)benzoic acid
• Synonyms: 2-({2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-2-oxoethyl}thio)benzoic acid

Database IDs

• MDL Number: MFCD06015850
• PubChem SID: 164290270
• PubChem CID: 2497489

CALCULATED PROPERTIES

• Acid pKa: 3.394536
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.28995124
• LogD (pH = 7.4): -1.6014421
• Log P: 1.8028542
• Molar Refractivity: 109.1471 cm^3
• Polarizability: 40.783085 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 123°C
• Hydrophobicity(logP): 0.064

Product Information

• Purity: 95%