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

• ChemBase ID: 25840
• Molecular Formular: C17H12Cl2N2O
• Molecular Mass: 331.19598
• Monoisotopic Mass: 330.03266837
• SMILES: c1(c(nn(c1)Cc1c(Cl)cccc1Cl)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1)Cc1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H12Cl2N2O/c18-15-7-4-8-16(19)14(15)10-21-9-13(11-22)17(20-21)12-5-2-1-3-6-12/h1-9,11H,10H2
• InChIKey: SCKGCVDNLCMTTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02055741
• PubChem SID: 160989147
• PubChem CID: 25218924

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.079222
• LogD (pH = 7.4): 5.079246
• Log P: 5.0792465
• Molar Refractivity: 100.5318 cm^3
• Polarizability: 35.072456 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false