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

• ChemBase ID: 60354
• Molecular Formular: C7H7Cl3N2O
• Molecular Mass: 241.50228
• Monoisotopic Mass: 239.96239589
• SMILES: n1(c(c(cn1)C(=O)C(Cl)(Cl)Cl)C)C
• Canonical SMILES: O=C(C(Cl)(Cl)Cl)c1cnn(c1C)C
• InChI: InChI=1S/C7H7Cl3N2O/c1-4-5(3-11-12(4)2)6(13)7(8,9)10/h3H,1-2H3
• InChIKey: XZSZOFCYRIIKHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD19103347
• PubChem SID: 162026095
• PubChem CID: 53491202

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.9106483
• LogD (pH = 7.4): 1.9107025
• Log P: 1.9107032
• Molar Refractivity: 66.0285 cm^3
• Polarizability: 20.167984 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