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

• ChemBase ID: 33847
• Molecular Formular: C5H4N4O2
• Molecular Mass: 152.11086
• Monoisotopic Mass: 152.03342539
• SMILES: c1([N+](=O)[O-])nn(cc1)CC#N
• Canonical SMILES: [O-][N+](=O)c1ccn(n1)CC#N
• InChI: InChI=1S/C5H4N4O2/c6-2-4-8-3-1-5(7-8)9(10)11/h1,3H,4H2
• InChIKey: XCZUZAPVPZFWQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-nitro-1H-pyrazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(3-nitropyrazol-1-yl)acetonitrile
• Synonyms: (3-Nitro-1H-pyrazol-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD04969694
• PubChem SID: 160997154
• PubChem CID: 19576810

CALCULATED PROPERTIES

• Acid pKa: 11.309517
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4714791
• LogD (pH = 7.4): 0.4714264
• Log P: 0.47147977
• Molar Refractivity: 47.6635 cm^3
• Polarizability: 12.734166 Å^3
• Polar Surface Area: 87.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false