methyl 2-{[4-(hydroxymethyl)-1-methyl-3-phenyl-1H-pyrazol-5-yl]sulfanyl}benzoate

• ChemBase ID: 41038
• Molecular Formular: C19H18N2O3S
• Molecular Mass: 354.42282
• Monoisotopic Mass: 354.10381345
• SMILES: c1(c(c(nn1C)c1ccccc1)CO)Sc1c(C(=O)OC)cccc1
• Canonical SMILES: OCc1c(nn(c1Sc1ccccc1C(=O)OC)C)c1ccccc1
• InChI: InChI=1S/C19H18N2O3S/c1-21-18(25-16-11-7-6-10-14(16)19(23)24-2)15(12-22)17(20-21)13-8-4-3-5-9-13/h3-11,22H,12H2,1-2H3
• InChIKey: JTIKWIDDNYIGJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-(hydroxymethyl)-1-methyl-3-phenyl-1H-pyrazol-5-yl]sulfanyl}benzoate
• IUPAC Traditional name: methyl 2-{[4-(hydroxymethyl)-2-methyl-5-phenylpyrazol-3-yl]sulfanyl}benzoate
• Synonyms: Methyl 2-{[4-(hydroxymethyl)-1-methyl-3-phenyl-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate

Database IDs

• MDL Number: MFCD00244909
• PubChem SID: 162045801
• PubChem CID: 2763769

CALCULATED PROPERTIES

• Acid pKa: 14.711973
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9483182
• LogD (pH = 7.4): 3.9483488
• Log P: 3.9483492
• Molar Refractivity: 110.5042 cm^3
• Polarizability: 39.36475 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 184 - 186 °C; 184-186°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%