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

• ChemBase ID: 95790
• Molecular Formular: C5H5F3N2
• Molecular Mass: 150.1018096
• Monoisotopic Mass: 150.04048283
• SMILES: n1c(C(F)(F)F)ccn1C
• Canonical SMILES: FC(c1ccn(n1)C)(F)F
• InChI: InChI=1S/C5H5F3N2/c1-10-3-2-4(9-10)5(6,7)8/h2-3H,1H3
• InChIKey: MQSLINQSJFALSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-methyl-3-(trifluoromethyl)pyrazole
• Synonyms: 1-Methyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 154471-65-5
• MDL Number: MFCD00179867
• PubChem SID: 162082439
• PubChem CID: 2780404

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.6648034
• LogD (pH = 7.4): 1.6648047
• Log P: 1.6648047
• Molar Refractivity: 40.5631 cm^3
• Polarizability: 10.340336 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 82°C

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%