1-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 25920
• Molecular Formular: C17H14N2O
• Molecular Mass: 262.30586
• Monoisotopic Mass: 262.11061308
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C17H14N2O/c20-13-16-12-19(11-14-7-3-1-4-8-14)18-17(16)15-9-5-2-6-10-15/h1-10,12-13H,11H2
• InChIKey: ITSZZWUGWIJEFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-benzyl-3-phenylpyrazole-4-carbaldehyde
• Synonyms: 1-Benzyl-3-phenyl-1H-pyrazole-4-carboxaldehyde; 1-Benzyl-3-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03422329
• PubChem SID: 160989227
• PubChem CID: 2973279

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.8711329
• LogD (pH = 7.4): 3.8711567
• Log P: 3.871157
• Molar Refractivity: 90.9222 cm^3
• Polarizability: 31.406113 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 85 - 87°C
• Hydrophobicity(logP): 4.119

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%