2-chloro-1-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 14857
• Molecular Formular: C7H9ClN2O
• Molecular Mass: 172.61216
• Monoisotopic Mass: 172.0403406
• SMILES: n1(nc(cc1C)C)C(=O)CCl
• Canonical SMILES: Cc1cc(nn1C(=O)CCl)C
• InChI: InChI=1S/C7H9ClN2O/c1-5-3-6(2)10(9-5)7(11)4-8/h3H,4H2,1-2H3
• InChIKey: YVMYJRFNPDUKDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(3,5-dimethyl-1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(3,5-dimethylpyrazol-1-yl)ethanone
• Synonyms: 2-Chloro-1-(3,5-dimethyl-pyrazol-1-yl)-ethanone

Database IDs

• CAS Number: 36140-55-3
• MDL Number: MFCD03386081
• PubChem SID: 160978164
• PubChem CID: 1090150

CALCULATED PROPERTIES

• Acid pKa: 15.108544
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.46551105
• LogD (pH = 7.4): 0.46551418
• Log P: 0.4655142
• Molar Refractivity: 43.5101 cm^3
• Polarizability: 16.292032 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false