1-benzyl-3-(4-ethylphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 242097
• Molecular Formular: C19H18N2O
• Molecular Mass: 290.35902
• Monoisotopic Mass: 290.14191321
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1ccc(cc1)CC)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)CC)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O/c1-2-15-8-10-17(11-9-15)19-18(14-22)13-21(20-19)12-16-6-4-3-5-7-16/h3-11,13-14H,2,12H2,1H3
• InChIKey: RRDFHGPQEZKYNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(4-ethylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-benzyl-3-(4-ethylphenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-benzyl-3-(4-ethylphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06368758
• PubChem SID: 164298007
• PubChem CID: 2446579

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8291206
• LogD (pH = 7.4): 4.829147
• Log P: 4.829147
• Molar Refractivity: 100.5644 cm^3
• Polarizability: 35.016712 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.147

Product Information

• Purity: 95%