2,2,2-trichloro-1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 60358
• Molecular Formular: C9H11Cl3N2O
• Molecular Mass: 269.55544
• Monoisotopic Mass: 267.99369602
• SMILES: n1(c(c(c(n1)C)C(=O)C(Cl)(Cl)Cl)C)CC
• Canonical SMILES: CCn1nc(c(c1C)C(=O)C(Cl)(Cl)Cl)C
• InChI: InChI=1S/C9H11Cl3N2O/c1-4-14-6(3)7(5(2)13-14)8(15)9(10,11)12/h4H2,1-3H3
• InChIKey: DKBDLVCTPNEZEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,2-trichloro-1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 2,2,2-trichloro-1-(1-ethyl-3,5-dimethylpyrazol-4-yl)ethanone
• Synonyms: 2,2,2-Trichloro-1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethanone

Database IDs

• MDL Number: MFCD19103351
• PubChem SID: 162026099
• PubChem CID: 56760725

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.398369
• LogD (pH = 7.4): 2.3988748
• Log P: 2.3988812
• Molar Refractivity: 75.3686 cm^3
• Polarizability: 23.711527 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