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

• ChemBase ID: 95030
• Molecular Formular: C10H7F3N2
• Molecular Mass: 212.1711896
• Monoisotopic Mass: 212.05613289
• SMILES: n1c(ccn1c1ccccc1)C(F)(F)F
• Canonical SMILES: FC(c1ccn(n1)c1ccccc1)(F)F
• InChI: InChI=1S/C10H7F3N2/c11-10(12,13)9-6-7-15(14-9)8-4-2-1-3-5-8/h1-7H
• InChIKey: AKPVEJBNHMWPEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-phenyl-3-(trifluoromethyl)pyrazole
• Synonyms: 1-Phenyl-3-(trifluoromethyl)pyrazole 97%

Database IDs

• MDL Number: MFCD03094197
• PubChem SID: 162081681
• PubChem CID: 2776449

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.3227627
• LogD (pH = 7.4): 3.3227632
• Log P: 3.3227632
• Molar Refractivity: 50.0214 cm^3
• Polarizability: 18.471378 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant