1-(1H-pyrazol-5-yl)ethan-1-one hydrochloride

• ChemBase ID: 54320
• Molecular Formular: C5H7ClN2O
• Molecular Mass: 146.57488
• Monoisotopic Mass: 146.02469053
• SMILES: c1(ccn[nH]1)C(=O)C.Cl
• Canonical SMILES: CC(=O)c1ccn[nH]1.Cl
• InChI: InChI=1S/C5H6N2O.ClH/c1-4(8)5-2-3-6-7-5;/h2-3H,1H3,(H,6,7);1H
• InChIKey: MTFWBEDWXAHBNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-5-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 1-(2H-pyrazol-3-yl)ethanone hydrochloride
• Synonyms: 1-(2H-Pyrazol-3-yl)ethanone hydrochloride; 1-(1H-Pyrazol-5-yl)ethan-1-one hydrochloride; 5-Acetyl-1H-pyrazole hydrochloride; 1-(1H-pyrazol-5-yl)ethan-1-one hydrochloride

Database IDs

• CAS Number: 175277-40-4
• MDL Number: MFCD00204160
• PubChem SID: 162059083
• PubChem CID: 2799623

CALCULATED PROPERTIES

• Acid pKa: 9.46027
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.24498701
• LogD (pH = 7.4): -0.24859321
• Log P: -0.24492155
• Molar Refractivity: 30.0257 cm^3
• Polarizability: 10.902303 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 150°C; 154 - 156°C
• Hydrophobicity(logP): 0.317

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%