N-(1H-pyrazol-5-yl)acetamide

• ChemBase ID: 81617
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1ccc([nH]1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccn[nH]1
• InChI: InChI=1S/C5H7N3O/c1-4(9)7-5-2-3-6-8-5/h2-3H,1H3,(H2,6,7,8,9)
• InChIKey: CSSKIQUMIWCMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: N-(2H-pyrazol-3-yl)acetamide
• Synonyms: N-(1H-pyrazol-5-yl)acetamide; N1-(1H-Pyrazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD00122286
• PubChem SID: 162068736
• PubChem CID: 2777527

CALCULATED PROPERTIES

• Acid pKa: 12.446232
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.39568642
• LogD (pH = 7.4): -0.3955741
• Log P: -0.39556882
• Molar Refractivity: 33.8617 cm^3
• Polarizability: 12.063588 Å^3
• Polar Surface Area: 57.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant