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

• ChemBase ID: 25936
• Molecular Formular: C19H16Cl2N2O3
• Molecular Mass: 391.24794
• Monoisotopic Mass: 390.05379774
• SMILES: c1(c(nn(c1)Cc1c(Cl)cccc1Cl)c1cc(c(cc1)OC)OC)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccc(c(c1)OC)OC)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C19H16Cl2N2O3/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: IMNCFBAYXDJRRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,6-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-[(2,6-dichlorophenyl)methyl]-3-(3,4-dimethoxyphenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(2,6-Dichlorobenzyl)-3-(3,4-dimethoxyphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03422368
• PubChem SID: 160989243
• PubChem CID: 25218926

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.7638793
• LogD (pH = 7.4): 4.7639036
• Log P: 4.7639036
• Molar Refractivity: 113.4582 cm^3
• Polarizability: 40.124428 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