1-(4-fluorophenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase ID: 228836
• Molecular Formular: C13H9FN2O2S
• Molecular Mass: 276.2861632
• Monoisotopic Mass: 276.03687676
• SMILES: c12c(cc(s2)C(=O)O)c(nn1c1ccc(cc1)F)C
• Canonical SMILES: Fc1ccc(cc1)n1nc(c2c1sc(c2)C(=O)O)C
• InChI: InChI=1S/C13H9FN2O2S/c1-7-10-6-11(13(17)18)19-12(10)16(15-7)9-4-2-8(14)3-5-9/h2-6H,1H3,(H,17,18)
• InChIKey: VCAOXDAQDFIRFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-fluorophenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC Traditional name: 1-(4-fluorophenyl)-3-methylthieno[2,3-c]pyrazole-5-carboxylic acid
• Synonyms: 1-(4-Fluoro-phenyl)-3-methyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD02711496
• PubChem SID: 164284746
• PubChem CID: 2329100

CALCULATED PROPERTIES

• Acid pKa: 3.3012898
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0929272
• LogD (pH = 7.4): -0.14875974
• Log P: 3.2777822
• Molar Refractivity: 68.6259 cm^3
• Polarizability: 26.725325 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 249 - 251°C
• Hydrophobicity(logP): 4.009

Product Information

• Purity: 95%