1-(1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 797141
• Molecular Formular: C5H6N2O
• Molecular Mass: 110.11394
• Monoisotopic Mass: 110.04801282
• SMILES: [nH]1ncc(c1)C(=O)C
• Canonical SMILES: CC(=O)c1c[nH]nc1
• InChI: InChI=1S/C5H6N2O/c1-4(8)5-2-6-7-3-5/h2-3H,1H3,(H,6,7)
• InChIKey: SSGVCJCDGSZFJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1H-pyrazol-4-yl)ethanone
• Synonyms: 4-Acetyl-1H-pyrazole

Database IDs

• CAS Number: 25016-16-4

CALCULATED PROPERTIES

• Acid pKa: 9.93752
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.16496679
• LogD (pH = 7.4): -0.16617155
• Log P: -0.16492267
• Molar Refractivity: 30.1482 cm^3
• Polarizability: 10.900811 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%