2,2,2-trichloro-1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 60356
• Molecular Formular: C8H9Cl3N2O
• Molecular Mass: 255.52886
• Monoisotopic Mass: 253.97804596
• SMILES: n1(cc(c(n1)C)C(=O)C(Cl)(Cl)Cl)CC
• Canonical SMILES: CCn1nc(c(c1)C(=O)C(Cl)(Cl)Cl)C
• InChI: InChI=1S/C8H9Cl3N2O/c1-3-13-4-6(5(2)12-13)7(14)8(9,10)11/h4H,3H2,1-2H3
• InChIKey: XWQCXTMVACBQOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-(1-ethyl-3-methylpyrazol-4-yl)ethanone
• Synonyms: 2,2,2-Trichloro-1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)ethanone

Database IDs

• MDL Number: MFCD19103349
• PubChem SID: 162026097
• PubChem CID: 56760723

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1991682
• LogD (pH = 7.4): 2.199318
• Log P: 2.1993198
• Molar Refractivity: 70.2189 cm^3
• Polarizability: 21.972391 Å^3
• Polar Surface Area: 34.89 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false