3-amino-5-ethyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 813540
• Molecular Formular: C6H8N4
• Molecular Mass: 136.15452
• Monoisotopic Mass: 136.07489628
• SMILES: [nH]1nc(c(c1CC)C#N)N
• Canonical SMILES: CCc1[nH]nc(c1C#N)N
• InChI: InChI=1S/C6H8N4/c1-2-5-4(3-7)6(8)10-9-5/h2H2,1H3,(H3,8,9,10)
• InChIKey: OUKWXMBLFGLIOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-ethyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-5-ethyl-1H-pyrazole-4-carbonitrile
• Synonyms: 3-AMINO-5-ETHYL-1H-PYRAZOLE-4-CARBONITRILE

Database IDs

• CAS Number: 63680-91-1

CALCULATED PROPERTIES

• Acid pKa: 14.704073
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.61708695
• LogD (pH = 7.4): 0.62109
• Log P: 0.6211413
• Molar Refractivity: 40.1546 cm^3
• Polarizability: 13.726289 Å^3
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%