ChemSpider 2D Image | 2-{[{[1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-4-nitro-1H-isoindole-1,3(2H)-dione | C20H23N5O6S

2-{[{[1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-4-nitro-1H-isoindole-1,3(2H)-dione

  • Molecular FormulaC20H23N5O6S
  • Average mass461.491 Da
  • Monoisotopic mass461.136902 Da
  • ChemSpider ID22800561

More details:

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

1H-Isoindole-1,3(2H)-dione, 2-[[[[3,5-dimethyl-1-(tetrahydro-1,1-dioxido-3-thienyl)-1H-pyrazol-4-yl]methyl]methylamino]methyl]-4-nitro- [ACD/Index Name]
2-{[{[1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-4-nitro-1H-isoindol-1,3(2H)-dion [German] [ACD/IUPAC Name]
2-{[{[1-(1,1-Dioxidotetrahydro-3-thiophenyl)-3,5-dimethyl-1H-pyrazol-4-yl]methyl}(methyl)amino]methyl}-4-nitro-1H-isoindole-1,3(2H)-dione [ACD/IUPAC Name]
2-{[{[1-(1,1-Dioxydotétrahydro-3-thiophényl)-3,5-diméthyl-1H-pyrazol-4-yl]méthyl}(méthyl)amino]méthyl}-4-nitro-1H-isoindole-1,3(2H)-dione [French] [ACD/IUPAC Name]

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

Density: 1.6±0.1 g/cm3
Boiling Point: 694.7±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 101.8±3.0 kJ/mol
Flash Point: 373.9±31.5 °C
Index of Refraction: 1.716
Molar Refractivity: 116.0±0.5 cm3
#H bond acceptors: 11
#H bond donors: 0
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 1.11
ACD/LogD (pH 5.5): 0.43
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 22.79
ACD/LogD (pH 7.4): 0.96
ACD/BCF (pH 7.4): 3.15
ACD/KOC (pH 7.4): 78.43
Polar Surface Area: 147 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 67.4±7.0 dyne/cm
Molar Volume: 294.9±7.0 cm3

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