2-(4-methyl-1H-pyrazol-1-yl)-5-nitrobenzonitrile

• ChemBase ID: 34033
• Molecular Formular: C11H8N4O2
• Molecular Mass: 228.20682
• Monoisotopic Mass: 228.06472552
• SMILES: n1(ncc(c1)C)c1c(C#N)cc([N+](=O)[O-])cc1
• Canonical SMILES: N#Cc1cc(ccc1n1ncc(c1)C)[N+](=O)[O-]
• InChI: InChI=1S/C11H8N4O2/c1-8-6-13-14(7-8)11-3-2-10(15(16)17)4-9(11)5-12/h2-4,6-7H,1H3
• InChIKey: JWLIAYAJCXIUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-1H-pyrazol-1-yl)-5-nitrobenzonitrile
• IUPAC Traditional name: 2-(4-methylpyrazol-1-yl)-5-nitrobenzonitrile
• Synonyms: 2-(4-Methyl-1H-pyrazol-1-yl)-5-nitrobenzonitrile

Database IDs

• MDL Number: MFCD12026974
• PubChem SID: 160997340
• PubChem CID: 25219398

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.3685148
• LogD (pH = 7.4): 2.3685656
• Log P: 2.368566
• Molar Refractivity: 62.5072 cm^3
• Polarizability: 22.886036 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