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

• ChemBase ID: 231370
• Molecular Formular: C13H9ClN2O2S
• Molecular Mass: 292.74076
• Monoisotopic Mass: 292.00732622
• SMILES: c12c(cc(s2)C(=O)O)c(nn1c1cc(Cl)ccc1)C
• Canonical SMILES: Clc1cccc(c1)n1nc(c2c1sc(c2)C(=O)O)C
• InChI: InChI=1S/C13H9ClN2O2S/c1-7-10-6-11(13(17)18)19-12(10)16(15-7)9-4-2-3-8(14)5-9/h2-6H,1H3,(H,17,18)
• InChIKey: PQNOKMJVZJDVDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03980972
• PubChem SID: 164287280
• PubChem CID: 2363675

CALCULATED PROPERTIES

• Acid pKa: 3.301286
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5542697
• LogD (pH = 7.4): 0.31258294
• Log P: 3.7391248
• Molar Refractivity: 73.2143 cm^3
• Polarizability: 28.91573 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 268 - 270°C
• Hydrophobicity(logP): 4.579

Product Information

• Purity: 95%