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

• ChemBase ID: 236075
• Molecular Formular: C15H17N3O4S
• Molecular Mass: 335.37818
• Monoisotopic Mass: 335.09397704
• SMILES: c1(c(=O)n(n(c1C)C)c1ccccc1)NC(=O)CSCC(=O)O
• Canonical SMILES: O=C(Nc1c(C)n(n(c1=O)c1ccccc1)C)CSCC(=O)O
• InChI: InChI=1S/C15H17N3O4S/c1-10-14(16-12(19)8-23-9-13(20)21)15(22)18(17(10)2)11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3,(H,16,19)(H,20,21)
• InChIKey: OGWVACWSBPFAOT-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)acetic acid
• IUPAC Traditional name: ({[(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carbamoyl]methyl}sulfanyl)acetic acid
• Synonyms: ({2-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)amino]-2-oxoethyl}thio)acetic acid

Database IDs

• MDL Number: MFCD02680096
• PubChem SID: 164291985
• PubChem CID: 735752

CALCULATED PROPERTIES

• Acid pKa: 3.6939645
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8706084
• LogD (pH = 7.4): -3.3738651
• Log P: -0.06596277
• Molar Refractivity: 88.1979 cm^3
• Polarizability: 33.122375 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 180 - 182°C
• Hydrophobicity(logP): -1.402

Product Information

• Purity: 95%