3-(4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 18329
• Molecular Formular: C12H12N2O2
• Molecular Mass: 216.23588
• Monoisotopic Mass: 216.08987763
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OCC)C=O
• Canonical SMILES: CCOc1ccc(cc1)c1n[nH]cc1C=O
• InChI: InChI=1S/C12H12N2O2/c1-2-16-11-5-3-9(4-6-11)12-10(8-15)7-13-14-12/h3-8H,2H2,1H3,(H,13,14)
• InChIKey: WPJPLQDIKYABKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-ethoxyphenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(4-Ethoxy-phenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD08056095
• PubChem SID: 160981636
• PubChem CID: 6484102

CALCULATED PROPERTIES

• Acid pKa: 12.789796
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2220986
• LogD (pH = 7.4): 2.2221422
• Log P: 2.2221446
• Molar Refractivity: 62.3054 cm^3
• Polarizability: 24.345379 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false