5-(4-ethoxyphenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 231155
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1(n(nc(c1C=O)C)c1ccccc1)Oc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Oc1c(C=O)c(nn1c1ccccc1)C
• InChI: InChI=1S/C19H18N2O3/c1-3-23-16-9-11-17(12-10-16)24-19-18(13-22)14(2)20-21(19)15-7-5-4-6-8-15/h4-13H,3H2,1-2H3
• InChIKey: PJLPVXDSCAFOLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-ethoxyphenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-(4-ethoxyphenoxy)-3-methyl-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 5-(4-Ethoxy-phenoxy)-3-methyl-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03960593
• PubChem SID: 164287065
• PubChem CID: 2374346

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6915796
• LogD (pH = 7.4): 3.6916509
• Log P: 3.6916518
• Molar Refractivity: 92.3011 cm^3
• Polarizability: 35.754997 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.008

Product Information

• Purity: 95%