1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-nitro-1H-pyrazole

• ChemBase ID: 28397
• Molecular Formular: C12H12FN3O2
• Molecular Mass: 249.2409832
• Monoisotopic Mass: 249.09135486
• SMILES: c1(c(n(nc1C)Cc1ccc(F)cc1)C)[N+](=O)[O-]
• Canonical SMILES: Fc1ccc(cc1)Cn1nc(c(c1C)[N+](=O)[O-])C
• InChI: InChI=1S/C12H12FN3O2/c1-8-12(16(17)18)9(2)15(14-8)7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3
• InChIKey: LCSLSZSYPNNJLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-nitro-1H-pyrazole
• IUPAC Traditional name: 1-[(4-fluorophenyl)methyl]-3,5-dimethyl-4-nitropyrazole
• Synonyms: 1-(4-Fluorobenzyl)-3,5-dimethyl-4-nitro-1H-pyrazole

Database IDs

• MDL Number: MFCD03074545
• PubChem SID: 160991704
• PubChem CID: 842805

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.539126
• LogD (pH = 7.4): 2.5391958
• Log P: 2.5391965
• Molar Refractivity: 76.8563 cm^3
• Polarizability: 23.63397 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