3-(2,5-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 234709
• Molecular Formular: C18H16N2O3
• Molecular Mass: 308.33124
• Monoisotopic Mass: 308.11609238
• SMILES: n1c(c(cn1c1ccccc1)C=O)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1nn(cc1C=O)c1ccccc1)OC
• InChI: InChI=1S/C18H16N2O3/c1-22-15-8-9-17(23-2)16(10-15)18-13(12-21)11-20(19-18)14-6-4-3-5-7-14/h3-12H,1-2H3
• InChIKey: CAULXXFRRNKBET-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-1-phenylpyrazole-4-carbaldehyde
• Synonyms: 3-(2,5-dimethoxyphenyl)-1-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD06357439
• PubChem SID: 164290619
• PubChem CID: 3758955

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.489295
• LogD (pH = 7.4): 3.4892998
• Log P: 3.4892998
• Molar Refractivity: 88.6943 cm^3
• Polarizability: 35.316635 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.741

Product Information

• Purity: 95%