3-(4-ethylphenyl)-1-(2-methylphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 237127
• Molecular Formular: C19H18N2O
• Molecular Mass: 290.35902
• Monoisotopic Mass: 290.14191321
• SMILES: n1(nc(c(c1)C=O)c1ccc(cc1)CC)c1c(C)cccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(cc1)CC)c1ccccc1C
• InChI: InChI=1S/C19H18N2O/c1-3-15-8-10-16(11-9-15)19-17(13-22)12-21(20-19)18-7-5-4-6-14(18)2/h4-13H,3H2,1-2H3
• InChIKey: NATNHMPRMYVVAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethylphenyl)-1-(2-methylphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-ethylphenyl)-1-(2-methylphenyl)pyrazole-4-carbaldehyde
• Synonyms: 3-(4-ethylphenyl)-1-(2-methylphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06655063
• PubChem SID: 164293037
• PubChem CID: 3439460

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.276042
• LogD (pH = 7.4): 5.2760534
• Log P: 5.276054
• Molar Refractivity: 90.4513 cm^3
• Polarizability: 35.731724 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.818

Product Information

• Purity: 95%