1-(1-ethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one

• ChemBase ID: 243204
• Molecular Formular: C7H7F3N2O
• Molecular Mass: 192.1384896
• Monoisotopic Mass: 192.05104751
• SMILES: c1(C(=O)C(F)(F)F)cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)C(F)(F)F
• InChI: InChI=1S/C7H7F3N2O/c1-2-12-4-5(3-11-12)6(13)7(8,9)10/h3-4H,2H2,1H3
• InChIKey: GHCNDJSHSRZDCT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one
• IUPAC Traditional name: 1-(1-ethylpyrazol-4-yl)-2,2,2-trifluoroethanone
• Synonyms: 1-(1-ethyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-1-one

Database IDs

• MDL Number: MFCD10699048
• PubChem SID: 164299114
• PubChem CID: 45602081

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4478782
• LogD (pH = 7.4): 1.4478898
• Log P: 1.44789
• Molar Refractivity: 51.123 cm^3
• Polarizability: 14.090691 Å^3
• Polar Surface Area: 34.89 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.072

Product Information

• Purity: 95%