1-benzyl-3,5-dimethyl-4-nitro-1H-pyrazole

• ChemBase ID: 28307
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: c1(c(n(nc1C)Cc1ccccc1)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1c(C)nn(c1C)Cc1ccccc1
• InChI: InChI=1S/C12H13N3O2/c1-9-12(15(16)17)10(2)14(13-9)8-11-6-4-3-5-7-11/h3-7H,8H2,1-2H3
• InChIKey: MYVFMBDPEXBOSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3,5-dimethyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1-benzyl-3,5-dimethyl-4-nitropyrazole
• Synonyms: 1-Benzyl-3,5-dimethyl-4-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD00546042
• PubChem SID: 160991614
• PubChem CID: 687377

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3964238
• LogD (pH = 7.4): 2.3964937
• Log P: 2.3964946
• Molar Refractivity: 76.6399 cm^3
• Polarizability: 23.899113 Å^3
• Polar Surface Area: 63.64 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false