3-[2-(trifluoromethyl)phenyl]-1H-pyrazole

• ChemBase ID: 100957
• Molecular Formular: C10H7F3N2
• Molecular Mass: 212.1711896
• Monoisotopic Mass: 212.05613289
• SMILES: n1c(c2c(cccc2)C(F)(F)F)cc[nH]1
• Canonical SMILES: FC(c1ccccc1c1cc[nH]n1)(F)F
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)8-4-2-1-3-7(8)9-5-6-14-15-9/h1-6H,(H,14,15)
• InChIKey: PLVBEMJBWHCRIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(trifluoromethyl)phenyl]-1H-pyrazole
• IUPAC Traditional name: 3-[2-(trifluoromethyl)phenyl]-1H-pyrazole
• Synonyms: 3-[2-(Trifluoromethyl)phenyl]-1H-pyrazole

Database IDs

• MDL Number: MFCD01569437
• PubChem SID: 162087468
• PubChem CID: 2778888

CALCULATED PROPERTIES

• Acid pKa: 14.648422
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1882489
• LogD (pH = 7.4): 3.1883526
• Log P: 3.188354
• Molar Refractivity: 50.4833 cm^3
• Polarizability: 19.092077 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant