5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 100003
• Molecular Formular: C13H10ClF3N2OS
• Molecular Mass: 334.7445096
• Monoisotopic Mass: 334.01544629
• SMILES: n1c(c(c(n1C)SCc1ccc(cc1)Cl)C=O)C(F)(F)F
• Canonical SMILES: O=Cc1c(SCc2ccc(cc2)Cl)n(nc1C(F)(F)F)C
• InChI: InChI=1S/C13H10ClF3N2OS/c1-19-12(10(6-20)11(18-19)13(15,16)17)21-7-8-2-4-9(14)5-3-8/h2-6H,7H2,1H3
• InChIKey: VQFJCAGUPWZIKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-(trifluoromethyl)pyrazole-4-carbaldehyde
• Synonyms: 5-(4-Chlorobenzylthio)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde 97%

Database IDs

• MDL Number: MFCD00140838
• PubChem SID: 162086434
• PubChem CID: 2773473

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.319555
• LogD (pH = 7.4): 4.319555
• Log P: 4.319555
• Molar Refractivity: 88.6259 cm^3
• Polarizability: 28.39483 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-109°C

Safety Information

• Storage Warning: Irritant