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

• ChemBase ID: 41055
• Molecular Formular: C13H15ClN2OS
• Molecular Mass: 282.789
• Monoisotopic Mass: 282.05936179
• SMILES: c1(c(n(nc1CSc1ccc(cc1)C)C)Cl)CO
• Canonical SMILES: OCc1c(CSc2ccc(cc2)C)nn(c1Cl)C
• InChI: InChI=1S/C13H15ClN2OS/c1-9-3-5-10(6-4-9)18-8-12-11(7-17)13(14)16(2)15-12/h3-6,17H,7-8H2,1-2H3
• InChIKey: ANDIMBCGWNMSOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 318234-43-4
• MDL Number: MFCD00794886
• PubChem SID: 162045818
• PubChem CID: 2763783

CALCULATED PROPERTIES

• Acid pKa: 14.241321
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5890532
• LogD (pH = 7.4): 2.589061
• Log P: 2.589061
• Molar Refractivity: 88.6213 cm^3
• Polarizability: 29.50712 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105 °C; 103-105°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%