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

• ChemBase ID: 269082
• Molecular Formular: C15H10F6N2O2
• Molecular Mass: 364.2425192
• Monoisotopic Mass: 364.06464689
• SMILES: c1(nn(c2c1CCC2)c1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(=O)O
• Canonical SMILES: OC(=O)c1nn(c2c1CCC2)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C15H10F6N2O2/c16-14(17,18)7-4-8(15(19,20)21)6-9(5-7)23-11-3-1-2-10(11)12(22-23)13(24)25/h4-6H,1-3H2,(H,24,25)
• InChIKey: GRJMSGVAHFGMNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09049308
• PubChem SID: 164324992
• PubChem CID: 16776855

CALCULATED PROPERTIES

• Acid pKa: 3.1469235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.302031
• LogD (pH = 7.4): 1.1754909
• Log P: 4.629974
• Molar Refractivity: 76.164 cm^3
• Polarizability: 27.072826 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.626

Product Information

• Purity: 95%