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

• ChemBase ID: 231668
• Molecular Formular: C14H11FN2O2S
• Molecular Mass: 290.3127432
• Monoisotopic Mass: 290.05252682
• SMILES: c12c(cc(s2)C(=O)O)c(nn1Cc1ccc(F)cc1)C
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c2c1sc(c2)C(=O)O)C
• InChI: InChI=1S/C14H11FN2O2S/c1-8-11-6-12(14(18)19)20-13(11)17(16-8)7-9-2-4-10(15)5-3-9/h2-6H,7H2,1H3,(H,18,19)
• InChIKey: XZHXFMZSEHQSBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03988542
• PubChem SID: 164287578
• PubChem CID: 2434830

CALCULATED PROPERTIES

• Acid pKa: 3.3061473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1601077
• LogD (pH = 7.4): -0.082091376
• Log P: 3.196226
• Molar Refractivity: 83.7802 cm^3
• Polarizability: 27.833454 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 227 - 229°C
• Hydrophobicity(logP): 3.773

Product Information

• Purity: 95%