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

• ChemBase ID: 230820
• Molecular Formular: C14H9F3N2O2S
• Molecular Mass: 326.2936696
• Monoisotopic Mass: 326.0336832
• SMILES: c12c(cc(s2)C(=O)O)c(nn1c1cc(C(F)(F)F)ccc1)C
• Canonical SMILES: OC(=O)c1cc2c(s1)n(nc2C)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H9F3N2O2S/c1-7-10-6-11(13(20)21)22-12(10)19(18-7)9-4-2-3-8(5-9)14(15,16)17/h2-6H,1H3,(H,20,21)
• InChIKey: ZUGVILCKSWTFMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03949057
• PubChem SID: 164286730
• PubChem CID: 2341204

CALCULATED PROPERTIES

• Acid pKa: 3.3012888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8280737
• LogD (pH = 7.4): 0.5863868
• Log P: 4.0129285
• Molar Refractivity: 74.3832 cm^3
• Polarizability: 28.197372 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 271 - 273°C
• Hydrophobicity(logP): 4.896

Product Information

• Purity: 95%