{5-[(4-bromophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl}methanol

• ChemBase ID: 41358
• Molecular Formular: C17H15BrN2OS
• Molecular Mass: 375.2828
• Monoisotopic Mass: 374.00884611
• SMILES: c1(c(c(nn1C)c1ccccc1)CO)Sc1ccc(Br)cc1
• Canonical SMILES: OCc1c(Sc2ccc(cc2)Br)n(nc1c1ccccc1)C
• InChI: InChI=1S/C17H15BrN2OS/c1-20-17(22-14-9-7-13(18)8-10-14)15(11-21)16(19-20)12-5-3-2-4-6-12/h2-10,21H,11H2,1H3
• InChIKey: UZPXOUHEPKIFIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {5-[(4-bromophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl}methanol
• IUPAC Traditional name: {5-[(4-bromophenyl)sulfanyl]-1-methyl-3-phenylpyrazol-4-yl}methanol
• Synonyms: {5-[(4-Bromophenyl)sulfanyl]-1-methyl-3-phenyl-1H-pyrazol-4-yl}methanol

Database IDs

• CAS Number: 318247-56-2
• MDL Number: MFCD00244938
• PubChem SID: 162046121
• PubChem CID: 1476540

CALCULATED PROPERTIES

• Acid pKa: 14.7143345
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.713592
• LogD (pH = 7.4): 4.7136245
• Log P: 4.713625
• Molar Refractivity: 106.1017 cm^3
• Polarizability: 37.597305 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150 °C; 148-150°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%