2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfanyl]acetic acid

• ChemBase ID: 250078
• Molecular Formular: C13H14N2O2S
• Molecular Mass: 262.32746
• Monoisotopic Mass: 262.0775987
• SMILES: n1(nc(c(c1C)SCC(=O)O)C)c1ccccc1
• Canonical SMILES: OC(=O)CSc1c(C)nn(c1C)c1ccccc1
• InChI: InChI=1S/C13H14N2O2S/c1-9-13(18-8-12(16)17)10(2)15(14-9)11-6-4-3-5-7-11/h3-7H,8H2,1-2H3,(H,16,17)
• InChIKey: QMLGPMCDBBGIFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(3,5-dimethyl-1-phenylpyrazol-4-yl)sulfanyl]acetic acid
• Synonyms: [(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)thio]acetic acid

Database IDs

• CAS Number: 93350-66-4
• MDL Number: MFCD07339183
• PubChem SID: 164305988
• PubChem CID: 7130618

CALCULATED PROPERTIES

• Acid pKa: 4.042688
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69081384
• LogD (pH = 7.4): -0.96440244
• Log P: 2.023688
• Molar Refractivity: 73.152 cm^3
• Polarizability: 28.175587 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.565

Product Information

• Purity: 95%