1-(2-cyanoethyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 239469
• Molecular Formular: C7H8N4O
• Molecular Mass: 164.16462
• Monoisotopic Mass: 164.0698109
• SMILES: c1(cn(nc1)CCC#N)C(=O)N
• Canonical SMILES: NC(=O)c1cn(nc1)CCC#N
• InChI: InChI=1S/C7H8N4O/c8-2-1-3-11-5-6(4-10-11)7(9)12/h4-5H,1,3H2,(H2,9,12)
• InChIKey: SWSWARKJPJOEGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-cyanoethyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: 1-(2-cyanoethyl)pyrazole-4-carboxamide
• Synonyms: 1-(2-cyanoethyl)-1H-pyrazole-4-carboxamide

Database IDs

• MDL Number: MFCD22378748
• PubChem SID: 164295379
• PubChem CID: 71756415

CALCULATED PROPERTIES

• Acid pKa: 12.95805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97532177
• LogD (pH = 7.4): -0.975308
• Log P: -0.9753089
• Molar Refractivity: 53.8031 cm^3
• Polarizability: 15.421561 Å^3
• Polar Surface Area: 84.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): -1.266

Product Information

• Purity: 95%