2-(3-amino-1H-pyrazol-1-yl)acetonitrile

• ChemBase ID: 246693
• Molecular Formular: C5H6N4
• Molecular Mass: 122.12794
• Monoisotopic Mass: 122.05924621
• SMILES: n1n(ccc1N)CC#N
• Canonical SMILES: Nc1ccn(n1)CC#N
• InChI: InChI=1S/C5H6N4/c6-2-4-9-3-1-5(7)8-9/h1,3H,4H2,(H2,7,8)
• InChIKey: IJHPTDNLLKXCTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-amino-1H-pyrazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(3-aminopyrazol-1-yl)acetonitrile
• Synonyms: 2-(3-amino-1H-pyrazol-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD12149382
• PubChem SID: 164302603
• PubChem CID: 60783292

CALCULATED PROPERTIES

• Polar Surface Area: 67.63 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.910709
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.3019561
• LogD (pH = 7.4): -0.29750103
• Log P: -0.29743037
• Molar Refractivity: 45.0392 cm^3
• Polarizability: 11.825295 Å^3

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.198

Product Information

• Purity: 95%