1-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-2,2,2-trifluoroethan-1-one

• ChemBase ID: 99018
• Molecular Formular: C7HF9N2O
• Molecular Mass: 300.0812688
• Monoisotopic Mass: 299.99451664
• SMILES: n1c(cc(n1C(=O)C(F)(F)F)C(F)(F)F)C(F)(F)F
• Canonical SMILES: O=C(C(F)(F)F)n1nc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7HF9N2O/c8-5(9,10)2-1-3(6(11,12)13)18(17-2)4(19)7(14,15)16/h1H
• InChIKey: HZDXSZUXGKZNPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3,5-bis(trifluoromethyl)-1H-pyrazol-1-yl]-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-[3,5-bis(trifluoromethyl)pyrazol-1-yl]-2,2,2-trifluoroethanone
• Synonyms: 3,5-Bis(trifluoromethyl)-1-trifluoroacetylpyrazole

Database IDs

• MDL Number: MFCD00156029
• PubChem SID: 162085320
• PubChem CID: 2773246

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.791116
• LogD (pH = 7.4): 2.791116
• Log P: 2.791116
• Molar Refractivity: 41.4788 cm^3
• Polarizability: 14.532378 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant