4-chloro-1,3-diphenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

• ChemBase ID: 228861
• Molecular Formular: C18H11ClN2O2S
• Molecular Mass: 354.81014
• Monoisotopic Mass: 354.02297628
• SMILES: c12c(n(nc2c2ccccc2)c2ccccc2)sc(c1Cl)C(=O)O
• Canonical SMILES: OC(=O)c1sc2c(c1Cl)c(nn2c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H11ClN2O2S/c19-14-13-15(11-7-3-1-4-8-11)20-21(12-9-5-2-6-10-12)17(13)24-16(14)18(22)23/h1-10H,(H,22,23)
• InChIKey: LTVJPEXTSVGISH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,3-diphenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid
• IUPAC Traditional name: 4-chloro-1,3-diphenylthieno[2,3-c]pyrazole-5-carboxylic acid
• Synonyms: 4-Chloro-1,3-diphenyl-1H-thieno[2,3-c]pyrazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD02714151
• PubChem SID: 164284771
• PubChem CID: 5008277

CALCULATED PROPERTIES

• Acid pKa: 3.18967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3535018
• LogD (pH = 7.4): 2.1935263
• Log P: 5.6408305
• Molar Refractivity: 93.387 cm^3
• Polarizability: 38.118835 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%