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

• ChemBase ID: 41866
• Molecular Formular: C17H14BrClN2S
• Molecular Mass: 393.72846
• Monoisotopic Mass: 391.97495914
• SMILES: c1(c(c(nn1C)c1ccccc1)CCl)Sc1ccc(Br)cc1
• Canonical SMILES: ClCc1c(Sc2ccc(cc2)Br)n(nc1c1ccccc1)C
• InChI: InChI=1S/C17H14BrClN2S/c1-21-17(22-14-9-7-13(18)8-10-14)15(11-19)16(20-21)12-5-3-2-4-6-12/h2-10H,11H2,1H3
• InChIKey: DXRARBIEUPJWKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01315357
• PubChem SID: 162046629
• PubChem CID: 2764150

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.0681796
• LogD (pH = 7.4): 6.0682163
• Log P: 6.068217
• Molar Refractivity: 109.1527 cm^3
• Polarizability: 38.805004 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 114 - 116 °C; 114-116°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%