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

• ChemBase ID: 60359
• Molecular Formular: C6H5Cl3N2O
• Molecular Mass: 227.4757
• Monoisotopic Mass: 225.94674583
• SMILES: n1(cc(cn1)C(=O)C(Cl)(Cl)Cl)C
• Canonical SMILES: Cn1ncc(c1)C(=O)C(Cl)(Cl)Cl
• InChI: InChI=1S/C6H5Cl3N2O/c1-11-3-4(2-10-11)5(12)6(7,8)9/h2-3H,1H3
• InChIKey: NBYGDRQSWHZFKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103352
• PubChem SID: 162026100
• PubChem CID: 56760726

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7111257
• LogD (pH = 7.4): 1.7111416
• Log P: 1.7111418
• Molar Refractivity: 60.8788 cm^3
• Polarizability: 18.43711 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false