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

• ChemBase ID: 231472
• Molecular Formular: C14H11ClN2O2S
• Molecular Mass: 306.76734
• Monoisotopic Mass: 306.02297628
• SMILES: c12c(cc(s2)C(=O)O)c(nn1Cc1ccc(Cl)cc1)C
• Canonical SMILES: Clc1ccc(cc1)Cn1nc(c2c1sc(c2)C(=O)O)C
• InChI: InChI=1S/C14H11ClN2O2S/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: CBYFTRBPUXVCOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03982634
• PubChem SID: 164287382
• PubChem CID: 4985598

CALCULATED PROPERTIES

• Acid pKa: 3.3061473
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6214502
• LogD (pH = 7.4): 0.37925127
• Log P: 3.6575663
• Molar Refractivity: 88.3686 cm^3
• Polarizability: 30.01466 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 245 - 247°C
• Hydrophobicity(logP): 4.343

Product Information

• Purity: 95%