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

• ChemBase ID: 60355
• Molecular Formular: C8H9Cl3N2O
• Molecular Mass: 255.52886
• Monoisotopic Mass: 253.97804596
• SMILES: n1(c(c(c(n1)C)C(=O)C(Cl)(Cl)Cl)C)C
• Canonical SMILES: Cc1nn(c(c1C(=O)C(Cl)(Cl)Cl)C)C
• InChI: InChI=1S/C8H9Cl3N2O/c1-4-6(5(2)13(3)12-4)7(14)8(9,10)11/h1-3H3
• InChIKey: YRJNSDHSHJFCAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103348
• PubChem SID: 162026096
• PubChem CID: 56760722

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0415263
• LogD (pH = 7.4): 2.0420663
• Log P: 2.0420732
• Molar Refractivity: 70.62 cm^3
• Polarizability: 21.901604 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