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

• ChemBase ID: 814470
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: C(C(=O)NC)n1nccc1
• Canonical SMILES: CNC(=O)Cn1cccn1
• InChI: InChI=1S/C6H9N3O/c1-7-6(10)5-9-4-2-3-8-9/h2-4H,5H2,1H3,(H,7,10)
• InChIKey: GZKCWCWPBQXSLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 173611-97-7

CALCULATED PROPERTIES

• Acid pKa: 15.096017
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.70428973
• LogD (pH = 7.4): -0.7041788
• Log P: -0.7041774
• Molar Refractivity: 47.7649 cm^3
• Polarizability: 13.898848 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%