2-cyano-N-(3-methyl-1-phenyl-1H-pyrazol-5-yl)acetamide

• ChemBase ID: 229103
• Molecular Formular: C13H12N4O
• Molecular Mass: 240.26058
• Monoisotopic Mass: 240.10111102
• SMILES: c1(n(nc(c1)C)c1ccccc1)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1cc(nn1c1ccccc1)C
• InChI: InChI=1S/C13H12N4O/c1-10-9-12(15-13(18)7-8-14)17(16-10)11-5-3-2-4-6-11/h2-6,9H,7H2,1H3,(H,15,18)
• InChIKey: PPKHCCIWEGJDSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03147285
• PubChem SID: 164285013
• PubChem CID: 2356870

CALCULATED PROPERTIES

• Acid pKa: 8.990618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4672043
• LogD (pH = 7.4): 1.456614
• Log P: 1.4676132
• Molar Refractivity: 68.4509 cm^3
• Polarizability: 25.729834 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.164

Product Information

• Purity: 95%