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

• ChemBase ID: 231228
• Molecular Formular: C18H15ClN2O2
• Molecular Mass: 326.7769
• Monoisotopic Mass: 326.08220541
• SMILES: n1n(cc(c1c1cc(c(cc1)OCC)Cl)C=O)c1ccccc1
• Canonical SMILES: CCOc1ccc(cc1Cl)c1nn(cc1C=O)c1ccccc1
• InChI: InChI=1S/C18H15ClN2O2/c1-2-23-17-9-8-13(10-16(17)19)18-14(12-22)11-21(20-18)15-6-4-3-5-7-15/h3-12H,2H2,1H3
• InChIKey: BCRFGADBBIQOOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03972109
• PubChem SID: 164287138
• PubChem CID: 2410978

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.607812
• LogD (pH = 7.4): 4.6078234
• Log P: 4.607824
• Molar Refractivity: 91.7845 cm^3
• Polarizability: 36.50682 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 5.364

Product Information

• Purity: 95%