1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 99887
• Molecular Formular: C6H7F3N2
• Molecular Mass: 164.1283896
• Monoisotopic Mass: 164.05613289
• SMILES: n1(C)nc(C(F)(F)F)cc1C
• Canonical SMILES: Cn1nc(cc1C)C(F)(F)F
• InChI: InChI=1S/C6H7F3N2/c1-4-3-5(6(7,8)9)10-11(4)2/h3H,1-2H3
• InChIKey: LGTRXZPAYGKNLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,5-dimethyl-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1,5-dimethyl-3-(trifluoromethyl)pyrazole
• Synonyms: 1,5-Dimethyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• CAS Number: 79080-31-2
• MDL Number: MFCD04972844
• PubChem SID: 162086134
• PubChem CID: 12747525

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8643621
• LogD (pH = 7.4): 1.8643659
• Log P: 1.864366
• Molar Refractivity: 45.7128 cm^3
• Polarizability: 12.031342 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive