3-(4-nitrophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 231569
• Molecular Formular: C16H11N3O3
• Molecular Mass: 293.27684
• Monoisotopic Mass: 293.08004123
• SMILES: n1n(cc(c1c1ccc([N+](=O)[O-])cc1)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)[N+](=O)[O-])c1ccccc1
• InChI: InChI=1S/C16H11N3O3/c20-11-13-10-18(14-4-2-1-3-5-14)17-16(13)12-6-8-15(9-7-12)19(21)22/h1-11H
• InChIKey: CUVWNYMQNJNFGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-nitrophenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-nitrophenyl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(4-Nitro-phenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 21487-49-0
• MDL Number: MFCD01131658
• PubChem SID: 164287479
• PubChem CID: 1051908

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.7446177
• LogD (pH = 7.4): 3.7446265
• Log P: 3.7446265
• Molar Refractivity: 83.0926 cm^3
• Polarizability: 32.114403 Å^3
• Polar Surface Area: 80.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.045

Product Information

• Purity: 95%