3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 228984
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: n1n(cc(c1c1cc(c(cc1)OC)OC)C=O)c1ccccc1
• Canonical SMILES: O=Cc1cn(nc1c1ccc(c(c1)OC)OC)c1ccccc1
• InChI: InChI=1S/C18H16N2O3/c1-22-16-9-8-13(10-17(16)23-2)18-14(12-21)11-20(19-18)15-6-4-3-5-7-15/h3-12H,1-2H3
• InChIKey: UHVFLZPBHQXIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(3,4-Dimethoxy-phenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD02918326
• PubChem SID: 164284894
• PubChem CID: 693094

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4892886
• LogD (pH = 7.4): 3.4892998
• Log P: 3.4892998
• Molar Refractivity: 88.6943 cm^3
• Polarizability: 35.31119 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.951

Product Information

• Purity: 95%