ChemSpider 2D Image | (1S)-2-(Dimethylamino)-1-phenylethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate | C25H27F2N5O3

(1S)-2-(Dimethylamino)-1-phenylethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate

  • Molecular FormulaC25H27F2N5O3
  • Average mass483.510 Da
  • Monoisotopic mass483.208191 Da
  • ChemSpider ID28519680

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(1S)-2-(Dimethylamino)-1-phenylethyl 3-[(2,4-difluorobenzoyl)amino]-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate [ACD/IUPAC Name]
(1S)-2-(Dimethylamino)-1-phenylethyl-3-[(2,4-difluorbenzoyl)amino]-6,6-dimethyl-4,6-dihydropyrrolo[3,4-c]pyrazol-5(1H)-carboxylat [German] [ACD/IUPAC Name]
3-[(2,4-Difluorobenzoyl)amino]-6,6-diméthyl-4,6-dihydropyrrolo[3,4-c]pyrazole-5(1H)-carboxylate de (1S)-2-(diméthylamino)-1-phényléthyle [French] [ACD/IUPAC Name]
Pyrrolo[3,4-c]pyrazole-5(1H)-carboxylic acid, 3-[(2,4-difluorobenzoyl)amino]-4,6-dihydro-6,6-dimethyl-, (1S)-2-(dimethylamino)-1-phenylethyl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 575.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 86.2±3.0 kJ/mol
Flash Point: 302.1±30.1 °C
Index of Refraction: 1.617
Molar Refractivity: 126.9±0.3 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 3.27
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.06
ACD/KOC (pH 5.5): 6.74
ACD/LogD (pH 7.4): 2.84
ACD/BCF (pH 7.4): 51.99
ACD/KOC (pH 7.4): 330.32
Polar Surface Area: 91 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 57.0±3.0 dyne/cm
Molar Volume: 362.7±3.0 cm3

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