ChemSpider 2D Image | Methyl 5-amino-1-[4-fluoro-3-(trifluoromethyl)benzyl]-3-(methylsulfanyl)-1H-pyrazole-4-carboxylate | C14H13F4N3O2S

Methyl 5-amino-1-[4-fluoro-3-(trifluoromethyl)benzyl]-3-(methylsulfanyl)-1H-pyrazole-4-carboxylate

  • Molecular FormulaC14H13F4N3O2S
  • Average mass363.331 Da
  • Monoisotopic mass363.066467 Da
  • ChemSpider ID122579125

More details:






Validated by Experts, Validated by Users, Non-Validated, Removed by Users

1H-Pyrazole-4-carboxylic acid, 5-amino-1-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-3-(methylthio)-, methyl ester [ACD/Index Name]
5-Amino-1-[4-fluoro-3-(trifluorométhyl)benzyl]-3-(méthylsulfanyl)-1H-pyrazole-4-carboxylate de méthyle [French] [ACD/IUPAC Name]
Methyl 5-amino-1-[4-fluoro-3-(trifluoromethyl)benzyl]-3-(methylsulfanyl)-1H-pyrazole-4-carboxylate [ACD/IUPAC Name]
Methyl-5-amino-1-[4-fluor-3-(trifluormethyl)benzyl]-3-(methylsulfanyl)-1H-pyrazol-4-carboxylat [German] [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 470.7±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.3±3.0 kJ/mol
Flash Point: 238.4±28.7 °C
Index of Refraction: 1.567
Molar Refractivity: 80.6±0.5 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 4.35
ACD/LogD (pH 5.5): 3.87
ACD/BCF (pH 5.5): 511.77
ACD/KOC (pH 5.5): 3025.21
ACD/LogD (pH 7.4): 3.87
ACD/BCF (pH 7.4): 511.78
ACD/KOC (pH 7.4): 3025.29
Polar Surface Area: 95 Å2
Polarizability: 31.9±0.5 10-24cm3
Surface Tension: 40.2±7.0 dyne/cm
Molar Volume: 246.8±7.0 cm3

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