1-(1H-pyrazol-3-yl)ethan-1-one

• ChemBase ID: 256175
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: c1(n[nH]cc1)C(=O)C
• Canonical SMILES: CC(=O)c1cc[nH]n1
• InChI: InChI=1S/C5H6N2O/c1-4(8)5-2-3-6-7-5/h2-3H,1H3,(H,6,7)
• InChIKey: BHTZCIGVYSJBQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-3-yl)ethan-1-one
• IUPAC Traditional name: 1-(1H-pyrazol-3-yl)ethanone
• Synonyms: 1-(1H-pyrazol-3-yl)ethanone

Database IDs

• CAS Number: 20583-33-9
• MDL Number: MFCD07368316
• PubChem SID: 164312085
• PubChem CID: 333471

CALCULATED PROPERTIES

• Acid pKa: 13.248924
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.22092518
• LogD (pH = 7.4): 0.22092701
• Log P: 0.22092766
• Molar Refractivity: 29.7762 cm^3
• Polarizability: 10.905044 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 94 - 96°C
• Hydrophobicity(logP): 0.317

Product Information

• Purity: 95%; 95+%