N-[1-(2-cyanoethyl)-3-methyl-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 259980
• Molecular Formular: C9H12N4O
• Molecular Mass: 192.21778
• Monoisotopic Mass: 192.10111102
• SMILES: c1(n(nc(c1)C)CCC#N)NC(=O)C
• Canonical SMILES: Cc1cc(n(n1)CCC#N)NC(=O)C
• InChI: InChI=1S/C9H12N4O/c1-7-6-9(11-8(2)14)13(12-7)5-3-4-10/h6H,3,5H2,1-2H3,(H,11,14)
• InChIKey: IETHPFHBAVOFJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197086
• PubChem SID: 164315890
• PubChem CID: 45791474

CALCULATED PROPERTIES

• Acid pKa: 13.622457
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3682182
• LogD (pH = 7.4): -0.367586
• Log P: -0.36757767
• Molar Refractivity: 63.4325 cm^3
• Polarizability: 19.187588 Å^3
• Polar Surface Area: 70.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 159 - 161°C
• Hydrophobicity(logP): -0.456

Product Information

• Purity: 95%