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

• ChemBase ID: 40983
• Molecular Formular: C14H11F3N2O3S
• Molecular Mass: 344.3089496
• Monoisotopic Mass: 344.04424788
• SMILES: c1(c(c(n(n1)C)Sc1c(C(=O)OC)cccc1)C=O)C(F)(F)F
• Canonical SMILES: COC(=O)c1ccccc1Sc1n(C)nc(c1C=O)C(F)(F)F
• InChI: InChI=1S/C14H11F3N2O3S/c1-19-12(9(7-20)11(18-19)14(15,16)17)23-10-6-4-3-5-8(10)13(21)22-2/h3-7H,1-2H3
• InChIKey: LXJSPNAOHFGHSS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{[4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzoate
• IUPAC Traditional name: methyl 2-{[4-formyl-2-methyl-5-(trifluoromethyl)pyrazol-3-yl]sulfanyl}benzoate
• Synonyms: 5-[(2-Methoxycarbonyl)phenylthio]-1-methyl-3-(trifluoromethyl)pyrazole4-carboxaldehyde 97%; Methyl 2-{[4-formyl-1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]sulfanyl}benzenecarboxylate

Database IDs

• MDL Number: MFCD00140853
• PubChem SID: 162045746
• PubChem CID: 2775411

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6588244
• LogD (pH = 7.4): 3.6588244
• Log P: 3.6588244
• Molar Refractivity: 91.1098 cm^3
• Polarizability: 29.14739 Å^3
• Polar Surface Area: 61.19 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160 °C; 158-160°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%