2-(4-methyl-1H-pyrazol-1-yl)acetamide

• ChemBase ID: 59138
• Molecular Formular: C6H9N3O
• Molecular Mass: 139.15516
• Monoisotopic Mass: 139.07456192
• SMILES: n1cc(cn1CC(=O)N)C
• Canonical SMILES: Cc1cn(nc1)CC(=O)N
• InChI: InChI=1S/C6H9N3O/c1-5-2-8-9(3-5)4-6(7)10/h2-3H,4H2,1H3,(H2,7,10)
• InChIKey: XQFNXRUFGNPQMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-pyrazol-1-yl)acetamide
• IUPAC Traditional name: 2-(4-methylpyrazol-1-yl)acetamide
• Synonyms: 2-(4-Methyl-1H-pyrazol-1-yl)acetamide

Database IDs

• MDL Number: MFCD16077250
• PubChem SID: 162063901
• PubChem CID: 51342168

CALCULATED PROPERTIES

• Acid pKa: 15.586271
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.41453484
• LogD (pH = 7.4): -0.41443333
• Log P: -0.41443205
• Molar Refractivity: 47.9094 cm^3
• Polarizability: 13.824863 Å^3
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false