1-benzyl-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase ID: 231308
• Molecular Formular: C14H12N2O2S
• Molecular Mass: 272.32228
• Monoisotopic Mass: 272.06194863
• SMILES: c12c(cc(s2)C(=O)O)c(nn1Cc1ccccc1)C
• Canonical SMILES: OC(=O)c1cc2c(s1)n(nc2C)Cc1ccccc1
• InChI: InChI=1S/C14H12N2O2S/c1-9-11-7-12(14(17)18)19-13(11)16(15-9)8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,17,18)
• InChIKey: SZYCVVRHCGXUAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC Traditional name: 1-benzyl-3-methylthieno[2,3-c]pyrazole-5-carboxylic acid
• Synonyms: 1-Benzyl-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD03980978
• PubChem SID: 164287218
• PubChem CID: 2363686

CALCULATED PROPERTIES

• Acid pKa: 3.3061473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0174059
• LogD (pH = 7.4): -0.22479331
• Log P: 3.053524
• Molar Refractivity: 83.5638 cm^3
• Polarizability: 28.112562 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 246 - 248°C
• Hydrophobicity(logP): 3.63

Product Information

• Purity: 95%