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

• ChemBase ID: 228258
• Molecular Formular: C13H9ClN2O2S
• Molecular Mass: 292.74076
• Monoisotopic Mass: 292.00732622
• SMILES: c12n(nc(c1cc(s2)C(=O)O)C)c1c(Cl)cccc1
• Canonical SMILES: Clc1ccccc1n1nc(c2c1sc(c2)C(=O)O)C
• InChI: InChI=1S/C13H9ClN2O2S/c1-7-8-6-11(13(17)18)19-12(8)16(15-7)10-5-3-2-4-9(10)14/h2-6H,1H3,(H,17,18)
• InChIKey: MZQAEMKEAJXVHD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02704666
• PubChem SID: 164284168
• PubChem CID: 2318110

CALCULATED PROPERTIES

• Acid pKa: 3.301169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5542637
• LogD (pH = 7.4): 0.31258145
• Log P: 3.7391248
• Molar Refractivity: 73.2143 cm^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Polarizability: 28.928959 Å^3

PROPERTIES

Physical Property

• Melting Point: 56 - 58°C
• Hydrophobicity(logP): 4.579

Product Information

• Purity: 95%