1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 249957
• Molecular Formular: C20H18N2O3
• Molecular Mass: 334.36852
• Monoisotopic Mass: 334.13174245
• SMILES: c1(c(nn(c1)Cc1ccccc1)c1cc2c(OCCCO2)cc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc2c(c1)OCCCO2)Cc1ccccc1
• InChI: InChI=1S/C20H18N2O3/c23-14-17-13-22(12-15-5-2-1-3-6-15)21-20(17)16-7-8-18-19(11-16)25-10-4-9-24-18/h1-3,5-8,11,13-14H,4,9-10,12H2
• InChIKey: UKZGPUTYLLJPTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrazole-4-carbaldehyde
• Synonyms: 1-benzyl-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD07330004
• PubChem SID: 164305867
• PubChem CID: 4962815

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.4442246
• LogD (pH = 7.4): 3.444249
• Log P: 3.4442494
• Molar Refractivity: 106.745 cm^3
• Polarizability: 37.49374 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): 4.206

Product Information

• Purity: 95%