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

• ChemBase ID: 25930
• Molecular Formular: C19H18N2O3
• Molecular Mass: 322.35782
• Monoisotopic Mass: 322.13174245
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(c(c1)OC)OC)Cc1ccccc1
• InChI: InChI=1S/C19H18N2O3/c1-23-17-9-8-15(10-18(17)24-2)19-16(13-22)12-21(20-19)11-14-6-4-3-5-7-14/h3-10,12-13H,11H2,1-2H3
• InChIKey: SEMMZRJUBMNCGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03422361
• PubChem SID: 160989237
• PubChem CID: 2063315

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.55579
• LogD (pH = 7.4): 3.5558143
• Log P: 3.5558145
• Molar Refractivity: 103.8486 cm^3
• Polarizability: 36.383423 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.781

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%