2-cyano-N-(1-methyl-1H-pyrazol-3-yl)acetamide

• ChemBase ID: 243861
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: n1c(ccn1C)NC(=O)CC#N
• Canonical SMILES: Cn1ccc(n1)NC(=O)CC#N
• InChI: InChI=1S/C7H8N4O/c1-11-5-3-6(10-11)9-7(12)2-4-8/h3,5H,2H2,1H3,(H,9,10,12)
• InChIKey: OBGWZHDAPARIID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(1-methyl-1H-pyrazol-3-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-(1-methylpyrazol-3-yl)acetamide
• Synonyms: 2-cyano-N-(1-methyl-1H-pyrazol-3-yl)acetamide

Database IDs

• MDL Number: MFCD00122133
• PubChem SID: 164299771
• PubChem CID: 60808025

CALCULATED PROPERTIES

• Acid pKa: 8.963462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.18328767
• LogD (pH = 7.4): 0.17175713
• Log P: 0.18345109
• Molar Refractivity: 55.4613 cm^3
• Polarizability: 15.535271 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -1.045

Product Information

• Purity: 95%