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

• ChemBase ID: 60360
• Molecular Formular: C7H7Cl3N2O
• Molecular Mass: 241.50228
• Monoisotopic Mass: 239.96239589
• SMILES: n1(cc(cn1)C(=O)C(Cl)(Cl)Cl)CC
• Canonical SMILES: CCn1ncc(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C7H7Cl3N2O/c1-2-12-4-5(3-11-12)6(13)7(8,9)10/h3-4H,2H2,1H3
• InChIKey: QDIXKHGSELEOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103353
• PubChem SID: 162026101
• PubChem CID: 56760727

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0679348
• LogD (pH = 7.4): 2.0679495
• Log P: 2.0679498
• Molar Refractivity: 65.6274 cm^3
• Polarizability: 20.238121 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false