4-(chloromethyl)-5-[(2-chlorophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazole

• ChemBase ID: 41638
• Molecular Formular: C17H14Cl2N2S
• Molecular Mass: 349.27746
• Monoisotopic Mass: 348.02547482
• SMILES: c1(c(c(nn1C)c1ccccc1)CCl)Sc1c(Cl)cccc1
• Canonical SMILES: ClCc1c(Sc2ccccc2Cl)n(nc1c1ccccc1)C
• InChI: InChI=1S/C17H14Cl2N2S/c1-21-17(22-15-10-6-5-9-14(15)19)13(11-18)16(20-21)12-7-3-2-4-8-12/h2-10H,11H2,1H3
• InChIKey: FHGWSKBENMLOTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-5-[(2-chlorophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazole
• IUPAC Traditional name: 4-(chloromethyl)-5-[(2-chlorophenyl)sulfanyl]-1-methyl-3-phenylpyrazole
• Synonyms: 4-(Chloromethyl)-5-[(2-chlorophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazole

Database IDs

• MDL Number: MFCD00664820
• PubChem SID: 162046401
• PubChem CID: 2764045

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.903474
• LogD (pH = 7.4): 5.903508
• Log P: 5.9035087
• Molar Refractivity: 106.3347 cm^3
• Polarizability: 38.015064 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 69 - 70 °C; 69-70°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%