2-(1H-pyrazol-1-yl)acetamide

• ChemBase ID: 261711
• Molecular Formular: C5H7N3O
• Molecular Mass: 125.12858
• Monoisotopic Mass: 125.05891186
• SMILES: n1(nccc1)CC(=O)N
• Canonical SMILES: NC(=O)Cn1cccn1
• InChI: InChI=1S/C5H7N3O/c6-5(9)4-8-3-1-2-7-8/h1-3H,4H2,(H2,6,9)
• InChIKey: PTGHHGHHFPDNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: 2-(pyrazol-1-yl)acetamide
• Synonyms: 2-(1H-pyrazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD02029026
• PubChem SID: 164317621
• PubChem CID: 14028978

CALCULATED PROPERTIES

• Acid pKa: 15.364349
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9279658
• LogD (pH = 7.4): -0.92785484
• Log P: -0.9278534
• Molar Refractivity: 42.8682 cm^3
• Polarizability: 12.071717 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.902

Product Information

• Purity: 95%