3-amino-1-methyl-1H-pyrazole-4-carbonitrile

• ChemBase ID: 67099
• Molecular Formular: C5H6N4
• Molecular Mass: 122.12794
• Monoisotopic Mass: 122.05924621
• SMILES: n1(nc(c(c1)C#N)N)C
• Canonical SMILES: N#Cc1cn(nc1N)C
• InChI: InChI=1S/C5H6N4/c1-9-3-4(2-6)5(7)8-9/h3H,1H3,(H2,7,8)
• InChIKey: FBQOIRKIQMQJNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-methyl-1H-pyrazole-4-carbonitrile
• IUPAC Traditional name: 3-amino-1-methylpyrazole-4-carbonitrile
• Synonyms: 1-Methyl-3-amino-4-cyanopyrazole; 3-amino-1-methyl-1H-pyrazole-4-carbonitrile

Database IDs

• CAS Number: 21230-50-2
• MDL Number: MFCD11040163
• PubChem SID: 162032835
• PubChem CID: 10654213

CALCULATED PROPERTIES

• Acid pKa: 18.21015
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.02176484
• LogD (pH = 7.4): 0.022721428
• Log P: 0.022733638
• Molar Refractivity: 45.6969 cm^3
• Polarizability: 11.894719 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): -0.668

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%