3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-ethoxybenzaldehyde

• ChemBase ID: 62483
• Molecular Formular: C15H18N2O2
• Molecular Mass: 258.31562
• Monoisotopic Mass: 258.13682783
• SMILES: n1(nc(cc1C)C)Cc1c(ccc(c1)C=O)OCC
• Canonical SMILES: CCOc1ccc(cc1Cn1nc(cc1C)C)C=O
• InChI: InChI=1S/C15H18N2O2/c1-4-19-15-6-5-13(10-18)8-14(15)9-17-12(3)7-11(2)16-17/h5-8,10H,4,9H2,1-3H3
• InChIKey: ZAUQGVAVTOOIQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]-4-ethoxybenzaldehyde
• IUPAC Traditional name: 3-[(3,5-dimethylpyrazol-1-yl)methyl]-4-ethoxybenzaldehyde
• Synonyms: 3-(3,5-Dimethyl-pyrazol-1-ylmethyl)-4-ethoxy-benzaldehyde

Database IDs

• MDL Number: MFCD03180284
• PubChem SID: 162028222
• PubChem CID: 24225654

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.3653872
• LogD (pH = 7.4): 2.3681147
• Log P: 2.3681495
• Molar Refractivity: 87.111 cm^3
• Polarizability: 28.264761 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false