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

• ChemBase ID: 122300
• Molecular Formular: C7H7F3N2
• Molecular Mass: 176.1390896
• Monoisotopic Mass: 176.05613289
• SMILES: c1(n[nH]c2c1CCC2)C(F)(F)F
• Canonical SMILES: FC(c1n[nH]c2c1CCC2)(F)F
• InChI: InChI=1S/C7H7F3N2/c8-7(9,10)6-4-2-1-3-5(4)11-12-6/h1-3H2,(H,11,12)
• InChIKey: STVFXOQFVSGNKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162216653
• PubChem CID: 1503280

CALCULATED PROPERTIES

• Acid pKa: 15.018905
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.3129041
• LogD (pH = 7.4): 2.3129077
• Log P: 2.312908
• Molar Refractivity: 38.2598 cm^3
• Polarizability: 13.133842 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true