1-[3-(trifluoromethyl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid

• ChemBase ID: 255937
• Molecular Formular: C14H11F3N2O2
• Molecular Mass: 296.2445496
• Monoisotopic Mass: 296.07726226
• SMILES: c1(nn(c2c1CCC2)c1cc(C(F)(F)F)ccc1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCC2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2O2/c15-14(16,17)8-3-1-4-9(7-8)19-11-6-2-5-10(11)12(18-19)13(20)21/h1,3-4,7H,2,5-6H2,(H,20,21)
• InChIKey: BCKKDVXQFGXEFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(trifluoromethyl)phenyl]-1H,4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• IUPAC Traditional name: 1-[3-(trifluoromethyl)phenyl]-4H,5H,6H-cyclopenta[c]pyrazole-3-carboxylic acid
• Synonyms: 1-[3-(trifluoromethyl)phenyl]-1,4,5,6-tetrahydrocyclopenta[c]pyrazole-3-carboxylic acid

Database IDs

• MDL Number: MFCD09049514
• PubChem SID: 164311847
• PubChem CID: 16777060

CALCULATED PROPERTIES

• Acid pKa: 3.1469247
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4241834
• LogD (pH = 7.4): 0.29764253
• Log P: 3.7521253
• Molar Refractivity: 70.1903 cm^3
• Polarizability: 25.562845 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.879

Product Information

• Purity: 95%