2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-nitrobenzonitrile

• ChemBase ID: 34000
• Molecular Formular: C12H10N4O2
• Molecular Mass: 242.2334
• Monoisotopic Mass: 242.08037558
• SMILES: n1(nc(cc1C)C)c1c(C#N)cc([N+](=O)[O-])cc1
• Canonical SMILES: N#Cc1cc(ccc1n1nc(cc1C)C)[N+](=O)[O-]
• InChI: InChI=1S/C12H10N4O2/c1-8-5-9(2)15(14-8)12-4-3-11(16(17)18)6-10(12)7-13/h3-6H,1-2H3
• InChIKey: XLSRSLZQXAFDDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(3,5-dimethylpyrazol-1-yl)-5-nitrobenzonitrile
• Synonyms: 2-(3,5-Dimethyl-1H-pyrazol-1-yl)-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD08559010
• PubChem SID: 160997307
• PubChem CID: 17221372

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.1847992
• LogD (pH = 7.4): 2.1860602
• Log P: 2.1860762
• Molar Refractivity: 67.2072 cm^3
• Polarizability: 24.641727 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