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

• ChemBase ID: 244701
• Molecular Formular: C18H16N2O2
• Molecular Mass: 292.33184
• Monoisotopic Mass: 292.12117776
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc(OC)ccc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1cccc(c1)OC)Cc1ccccc1
• InChI: InChI=1S/C18H16N2O2/c1-22-17-9-5-8-15(10-17)18-16(13-21)12-20(19-18)11-14-6-3-2-4-7-14/h2-10,12-13H,11H2,1H3
• InChIKey: HCTKLPUJWRJHFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06382832
• PubChem SID: 164300611
• PubChem CID: 2474224

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7134643
• LogD (pH = 7.4): 3.7134855
• Log P: 3.7134857
• Molar Refractivity: 97.3854 cm^3
• Polarizability: 33.887665 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.048

Product Information

• Purity: 95%