1-(prop-2-yn-1-yl)-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 95789
• Molecular Formular: C7H5F3N2
• Molecular Mass: 174.1232096
• Monoisotopic Mass: 174.04048283
• SMILES: n1c(C(F)(F)F)ccn1CC#C
• Canonical SMILES: C#CCn1ccc(n1)C(F)(F)F
• InChI: InChI=1S/C7H5F3N2/c1-2-4-12-5-3-6(11-12)7(8,9)10/h1,3,5H,4H2
• InChIKey: OEYLEMYQSLILPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(prop-2-yn-1-yl)-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 1-(prop-2-yn-1-yl)-3-(trifluoromethyl)pyrazole
• Synonyms: 1-Prop-2-ynyl-3-(trifluoromethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00179866
• PubChem SID: 162082438
• PubChem CID: 2780402

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8928868
• LogD (pH = 7.4): 1.8928877
• Log P: 1.8928877
• Molar Refractivity: 48.1433 cm^3
• Polarizability: 12.89974 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive