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

• ChemBase ID: 41865
• Molecular Formular: C18H16Cl2N2S
• Molecular Mass: 363.30404
• Monoisotopic Mass: 362.04112488
• SMILES: c1(c(n(nc1c1ccccc1)C)SCc1ccc(Cl)cc1)CCl
• Canonical SMILES: ClCc1c(SCc2ccc(cc2)Cl)n(nc1c1ccccc1)C
• InChI: InChI=1S/C18H16Cl2N2S/c1-22-18(23-12-13-7-9-15(20)10-8-13)16(11-19)17(21-22)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3
• InChIKey: VFLTUEGOAUISLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-(chloromethyl)-5-{[(4-chlorophenyl)methyl]sulfanyl}-1-methyl-3-phenylpyrazole
• Synonyms: 4-Chlorobenzyl 4-(chloromethyl)-1-methyl-3-phenyl-1H-pyrazol-5-yl sulfide

Database IDs

• MDL Number: MFCD01315356
• PubChem SID: 162046628
• PubChem CID: 2764149

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.963621
• LogD (pH = 7.4): 5.963671
• Log P: 5.9636717
• Molar Refractivity: 111.0713 cm^3
• Polarizability: 39.85151 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 71 - 73 °C; 71-73°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%