[1-methyl-3-phenyl-5-(phenylsulfanyl)-1H-pyrazol-4-yl]methanol

• ChemBase ID: 41357
• Molecular Formular: C17H16N2OS
• Molecular Mass: 296.38674
• Monoisotopic Mass: 296.09833414
• SMILES: c1(c(c(nn1C)c1ccccc1)CO)Sc1ccccc1
• Canonical SMILES: OCc1c(nn(c1Sc1ccccc1)C)c1ccccc1
• InChI: InChI=1S/C17H16N2OS/c1-19-17(21-14-10-6-3-7-11-14)15(12-20)16(18-19)13-8-4-2-5-9-13/h2-11,20H,12H2,1H3
• InChIKey: VJJVDUDIFMFYCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-methyl-3-phenyl-5-(phenylsulfanyl)-1H-pyrazol-4-yl]methanol
• IUPAC Traditional name: [1-methyl-3-phenyl-5-(phenylsulfanyl)pyrazol-4-yl]methanol
• Synonyms: [1-Methyl-3-phenyl-5-(phenylsulfanyl)-1H-pyrazol-4-yl]methanol

Database IDs

• MDL Number: MFCD00244937
• PubChem SID: 162046120
• PubChem CID: 2763922

CALCULATED PROPERTIES

• Acid pKa: 14.714358
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9448397
• LogD (pH = 7.4): 3.944872
• Log P: 3.9448724
• Molar Refractivity: 98.4789 cm^3
• Polarizability: 34.990307 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 136 °C; 134-136°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%