3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanenitrile

• ChemBase ID: 33844
• Molecular Formular: C8H10N4O2
• Molecular Mass: 194.1906
• Monoisotopic Mass: 194.08037558
• SMILES: c1(c(nn(c1C)CCC#N)C)[N+](=O)[O-]
• Canonical SMILES: N#CCCn1nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C8H10N4O2/c1-6-8(12(13)14)7(2)11(10-6)5-3-4-9/h3,5H2,1-2H3
• InChIKey: BUUJWGBLSFNDPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)propanenitrile
• IUPAC Traditional name: 3-(3,5-dimethyl-4-nitropyrazol-1-yl)propanenitrile
• Synonyms: 3-(3,5-Dimethyl-4-nitro-1H-pyrazol-1-yl)-propanenitrile

Database IDs

• MDL Number: MFCD04967415
• PubChem SID: 160997151
• PubChem CID: 17024673

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.4448898
• LogD (pH = 7.4): 0.4449655
• Log P: 0.44496647
• Molar Refractivity: 61.7906 cm^3
• Polarizability: 18.014128 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