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

• ChemBase ID: 41054
• Molecular Formular: C12H12Cl2N2OS
• Molecular Mass: 303.20748
• Monoisotopic Mass: 302.00473937
• SMILES: c1(c(n(nc1CSc1ccc(Cl)cc1)C)Cl)CO
• Canonical SMILES: OCc1c(CSc2ccc(cc2)Cl)nn(c1Cl)C
• InChI: InChI=1S/C12H12Cl2N2OS/c1-16-12(14)10(6-17)11(15-16)7-18-9-4-2-8(13)3-5-9/h2-5,17H,6-7H2,1H3
• InChIKey: FMYVYHPKOMLDPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-chloro-3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazol-4-yl)methanol
• IUPAC Traditional name: (5-chloro-3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methylpyrazol-4-yl)methanol
• Synonyms: (5-Chloro-3-{[(4-chlorophenyl)sulfanyl]methyl}-1-methyl-1H-pyrazol-4-yl)methanol

Database IDs

• CAS Number: 318234-28-5
• MDL Number: MFCD00794871
• PubChem SID: 162045817
• PubChem CID: 2763782

CALCULATED PROPERTIES

• Acid pKa: 14.241321
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.6796763
• LogD (pH = 7.4): 2.6796842
• Log P: 2.6796844
• Molar Refractivity: 88.3849 cm^3
• Polarizability: 29.648577 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 105 °C; 104-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%