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

• ChemBase ID: 33845
• Molecular Formular: C5H4N4O2
• Molecular Mass: 152.11086
• Monoisotopic Mass: 152.03342539
• SMILES: c1([N+](=O)[O-])cn(nc1)CC#N
• Canonical SMILES: [O-][N+](=O)c1cn(nc1)CC#N
• InChI: InChI=1S/C5H4N4O2/c6-1-2-8-4-5(3-7-8)9(10)11/h3-4H,2H2
• InChIKey: LFQFUHCPOAKRLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-nitro-1H-pyrazol-1-yl)acetonitrile
• IUPAC Traditional name: 2-(4-nitropyrazol-1-yl)acetonitrile
• Synonyms: (4-Nitro-1H-pyrazol-1-yl)acetonitrile

Database IDs

• MDL Number: MFCD04969696
• PubChem SID: 160997152
• PubChem CID: 7017555

CALCULATED PROPERTIES

• Acid pKa: 11.26513
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.122979455
• LogD (pH = 7.4): -0.1230369
• Log P: -0.12297776
• Molar Refractivity: 47.35 cm^3
• Polarizability: 12.726058 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