1-(1H-pyrazol-1-yl)propan-2-one hydrochloride

• ChemBase ID: 143736
• Molecular Formular: C6H9ClN2O
• Molecular Mass: 160.60146
• Monoisotopic Mass: 160.0403406
• SMILES: CC(=O)Cn1cccn1.Cl
• Canonical SMILES: CC(=O)Cn1cccn1.Cl
• InChI: InChI=1S/C6H8N2O.ClH/c1-6(9)5-8-4-2-3-7-8;/h2-4H,5H2,1H3;1H
• InChIKey: ZXGVGIKFRJVJSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-1-yl)propan-2-one hydrochloride
• IUPAC Traditional name: 1-(pyrazol-1-yl)propan-2-one hydrochloride
• Synonyms: 1-(1H-Pyrazol-1-yl)acetone hydrochloride

Database IDs

• MDL Number: MFCD15201568
• PubChem SID: 162237953
• PubChem CID: 53398888

CALCULATED PROPERTIES

• Acid pKa: 17.967554
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.20859893
• LogD (pH = 7.4): 0.20871325
• Log P: 0.20871471
• Molar Refractivity: 44.5971 cm^3
• Polarizability: 12.744657 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C6H9ClN2O

DETAILS

Sigma Aldrich - CBR00875

Other Notes
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Legal Information
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