5-phenyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 93577
• Molecular Formular: C10H7F3N2
• Molecular Mass: 212.1711896
• Monoisotopic Mass: 212.05613289
• SMILES: [nH]1nc(cc1c1ccccc1)C(F)(F)F
• Canonical SMILES: FC(c1cc([nH]n1)c1ccccc1)(F)F
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)9-6-8(14-15-9)7-4-2-1-3-5-7/h1-6H,(H,14,15)
• InChIKey: KJKWJOAARUHGNU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-phenyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 3-phenyl-5-(trifluoromethyl)-2H-pyrazole
• Synonyms: 3-Phenyl-5-(trifluoromethyl)-1H-pyrazole; 5-Phenyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 4027-54-7
• MDL Number: MFCD00156064
• PubChem SID: 162080262
• PubChem CID: 611322

CALCULATED PROPERTIES

• Acid pKa: 12.781508
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1083536
• LogD (pH = 7.4): 3.1083534
• Log P: 3.108355
• Molar Refractivity: 50.3608 cm^3
• Polarizability: 19.087034 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121°C

Safety Information

• Storage Warning: Irritant