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

• ChemBase ID: 25839
• Molecular Formular: C17H12ClFN2O
• Molecular Mass: 314.7413832
• Monoisotopic Mass: 314.06221891
• SMILES: c1(c(nn(c1)Cc1c(Cl)cccc1F)c1ccccc1)C=O
• Canonical SMILES: O=Cc1cn(nc1c1ccccc1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C17H12ClFN2O/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: KJYMCEARQQAZDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD02056305
• PubChem SID: 160989146
• PubChem CID: 674618

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6178794
• LogD (pH = 7.4): 4.617903
• Log P: 4.6179037
• Molar Refractivity: 95.9434 cm^3
• Polarizability: 32.860016 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false