2-(4-amino-1H-pyrazol-1-yl)acetonitrile

• ChemBase ID: 266085
• Molecular Formular: C5H6N4
• Molecular Mass: 122.12794
• Monoisotopic Mass: 122.05924621
• SMILES: n1n(cc(c1)N)CC#N
• Canonical SMILES: Nc1cn(nc1)CC#N
• InChI: InChI=1S/C5H6N4/c6-1-2-9-4-5(7)3-8-9/h3-4H,2,7H2
• InChIKey: XMHXCZMZXXAHRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-amino-1H-pyrazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-aminopyrazol-1-yl)acetonitrile
• Synonyms: 2-(4-amino-1H-pyrazol-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD11128213
• PubChem SID: 164321995
• PubChem CID: 28373973

CALCULATED PROPERTIES

• Acid pKa: 11.904451
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8919169
• LogD (pH = 7.4): -0.89190185
• Log P: -0.8918879
• Molar Refractivity: 44.7257 cm^3
• Polarizability: 11.832882 Å^3
• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 71 - 73°C
• Hydrophobicity(logP): -1.198

Product Information

• Purity: 95%