3-(3-nitro-1H-pyrazol-1-yl)propanenitrile

• ChemBase ID: 33848
• Molecular Formular: C6H6N4O2
• Molecular Mass: 166.13744
• Monoisotopic Mass: 166.04907545
• SMILES: c1([N+](=O)[O-])nn(cc1)CCC#N
• Canonical SMILES: [O-][N+](=O)c1ccn(n1)CCC#N
• InChI: InChI=1S/C6H6N4O2/c7-3-1-4-9-5-2-6(8-9)10(11)12/h2,5H,1,4H2
• InChIKey: UCIMSXFQJXRPGJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02029244
• PubChem SID: 160997155
• PubChem CID: 23006137

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7084925
• LogD (pH = 7.4): 0.7084925
• Log P: 0.7084925
• Molar Refractivity: 52.3629 cm^3
• Polarizability: 14.539449 Å^3
• Polar Surface Area: 87.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false