2-cyano-N-(1-methyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 267545
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: c1(n(ncc1)C)NC(=O)CC#N
• Canonical SMILES: Cn1nccc1NC(=O)CC#N
• InChI: InChI=1S/C7H8N4O/c1-11-6(3-5-9-11)10-7(12)2-4-8/h3,5H,2H2,1H3,(H,10,12)
• InChIKey: PLCGLAHMRXNJMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-(1-methyl-1H-pyrazol-5-yl)acetamide
• IUPAC Traditional name: 2-cyano-N-(2-methylpyrazol-3-yl)acetamide
• Synonyms: 2-cyano-N-(1-methyl-1H-pyrazol-5-yl)acetamide

Database IDs

• MDL Number: MFCD01313878
• PubChem SID: 164323455
• PubChem CID: 2808727

CALCULATED PROPERTIES

• Acid pKa: 8.994939
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3219378
• LogD (pH = 7.4): -0.3326048
• Log P: -0.32171544
• Molar Refractivity: 54.4011 cm^3
• Polarizability: 15.535456 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.045

Product Information

• Purity: 95%