2-cyano-N-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 231967
• Molecular Formular: C14H14N4O
• Molecular Mass: 254.28716
• Monoisotopic Mass: 254.11676109
• SMILES: c1(n(nc(c1)C)c1ccc(cc1)C)NC(=O)CC#N
• Canonical SMILES: N#CCC(=O)Nc1cc(nn1c1ccc(cc1)C)C
• InChI: InChI=1S/C14H14N4O/c1-10-3-5-12(6-4-10)18-13(9-11(2)17-18)16-14(19)7-8-15/h3-6,9H,7H2,1-2H3,(H,16,19)
• InChIKey: OMUUIKXCAZSGPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyano-N-[3-methyl-1-(4-methylphenyl)-1H-pyrazol-5-yl]acetamide
• IUPAC Traditional name: 2-cyano-N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]acetamide
• Synonyms: 2-Cyano-N-(5-methyl-2-p-tolyl-2H-pyrazol-3-yl)-acetamide

Database IDs

• MDL Number: MFCD03985221
• PubChem SID: 164287877
• PubChem CID: 2440126

CALCULATED PROPERTIES

• Acid pKa: 8.990618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9806257
• LogD (pH = 7.4): 1.9700354
• Log P: 1.9810345
• Molar Refractivity: 73.4921 cm^3
• Polarizability: 27.491806 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.663

Product Information

• Purity: 95%