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

• ChemBase ID: 40785
• Molecular Formular: C19H16N2O3S
• Molecular Mass: 352.40694
• Monoisotopic Mass: 352.08816338
• SMILES: c1(c(c(nn1C)c1ccccc1)C=O)Sc1c(C(=O)OC)cccc1
• Canonical SMILES: O=Cc1c(nn(c1Sc1ccccc1C(=O)OC)C)c1ccccc1
• InChI: InChI=1S/C19H16N2O3S/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/h3-12H,1-2H3
• InChIKey: WWACCRLWHFUZSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00244902
• PubChem SID: 162045548
• PubChem CID: 1471103

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4281864
• LogD (pH = 7.4): 4.428201
• Log P: 4.428201
• Molar Refractivity: 110.2723 cm^3
• Polarizability: 38.8121 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 95 - 98 °C; 95-98°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%