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

• ChemBase ID: 40148
• Molecular Formular: C14H14N2O3S
• Molecular Mass: 290.33756
• Monoisotopic Mass: 290.07251332
• SMILES: c1(c(c(nn1C)C)C=O)Sc1c(C(=O)OC)cccc1
• Canonical SMILES: COC(=O)c1ccccc1Sc1n(C)nc(c1C=O)C
• InChI: InChI=1S/C14H14N2O3S/c1-9-11(8-17)13(16(2)15-9)20-12-7-5-4-6-10(12)14(18)19-3/h4-8H,1-3H3
• InChIKey: JIJZPOXNXYZYDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04117786
• PubChem SID: 162044911
• PubChem CID: 2763405

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5263867
• LogD (pH = 7.4): 2.5264945
• Log P: 2.526496
• Molar Refractivity: 90.0996 cm^3
• Polarizability: 29.645973 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 96 - 99 °C; 96-99°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%