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

• ChemBase ID: 35885
• Molecular Formular: C12H11ClN2O2
• Molecular Mass: 250.68094
• Monoisotopic Mass: 250.05090528
• SMILES: c1(c(n[nH]c1)c1cc(c(cc1)OCC)Cl)C=O
• Canonical SMILES: CCOc1ccc(cc1Cl)c1n[nH]cc1C=O
• InChI: InChI=1S/C12H11ClN2O2/c1-2-17-11-4-3-8(5-10(11)13)12-9(7-16)6-14-15-12/h3-7H,2H2,1H3,(H,14,15)
• InChIKey: RLCRFZUDXDARPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04215696
• PubChem SID: 160999192
• PubChem CID: 976021

CALCULATED PROPERTIES

• Acid pKa: 12.759153
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.826147
• LogD (pH = 7.4): 2.826187
• Log P: 2.8261893
• Molar Refractivity: 67.1102 cm^3
• Polarizability: 26.228643 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