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

• ChemBase ID: 122184
• Molecular Formular: C13H7F3N2O2S
• Molecular Mass: 312.2670896
• Monoisotopic Mass: 312.01803313
• SMILES: c12c(n(nc1C(F)(F)F)c1ccccc1)sc(c2)C(=O)O
• Canonical SMILES: OC(=O)c1cc2c(s1)n(nc2C(F)(F)F)c1ccccc1
• InChI: InChI=1S/C13H7F3N2O2S/c14-13(15,16)10-8-6-9(12(19)20)21-11(8)18(17-10)7-4-2-1-3-5-7/h1-6H,(H,19,20)
• InChIKey: IBFRNWNJNFZWRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216537
• PubChem CID: 7144596

CALCULATED PROPERTIES

• Acid pKa: 3.2966998
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0814188
• LogD (pH = 7.4): 0.8406104
• Log P: 4.267409
• Molar Refractivity: 69.4197 cm^3
• Polarizability: 26.470415 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true