2-chloro-1-(1H-pyrazol-1-yl)ethan-1-one

• ChemBase ID: 16533
• Molecular Formular: C5H5ClN2O
• Molecular Mass: 144.559
• Monoisotopic Mass: 144.00904047
• SMILES: n1(C(=O)CCl)cccn1
• Canonical SMILES: ClCC(=O)n1cccn1
• InChI: InChI=1S/C5H5ClN2O/c6-4-5(9)8-3-1-2-7-8/h1-3H,4H2
• InChIKey: GQXWKFSCBLCMJX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-(1H-pyrazol-1-yl)ethan-1-one
• IUPAC Traditional name: 2-chloro-1-(pyrazol-1-yl)ethanone
• Synonyms: 2-Chloro-1-pyrazol-1-yl-ethanone

Database IDs

• CAS Number: 28998-74-5
• MDL Number: MFCD01355160
• PubChem SID: 160979840
• PubChem CID: 3140850

CALCULATED PROPERTIES

• Acid pKa: 14.991578
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.13458256
• LogD (pH = 7.4): 0.13458271
• Log P: 0.13458273
• Molar Refractivity: 33.7689 cm^3
• Polarizability: 12.8020115 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