1-[(2-chloro-6-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 25937
• Molecular Formular: C19H16ClFN2O3
• Molecular Mass: 374.7933432
• Monoisotopic Mass: 374.08334828
• SMILES: c1(c(nn(c1)Cc1c(F)cccc1Cl)c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(c(c1)OC)OC)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C19H16ClFN2O3/c1-25-17-7-6-12(8-18(17)26-2)19-13(11-24)9-23(22-19)10-14-15(20)4-3-5-16(14)21/h3-9,11H,10H2,1-2H3
• InChIKey: ZVHAIQMTDTWAAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-[(2-chloro-6-fluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(2-Chloro-6-fluorobenzyl)-3-(3,4-dimethoxy-phenyl-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03422370
• PubChem SID: 160989244
• PubChem CID: 25218927

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.3025365
• LogD (pH = 7.4): 4.302561
• Log P: 4.3025613
• Molar Refractivity: 108.8698 cm^3
• Polarizability: 37.92323 Å^3
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false