ChemSpider 2D Image | (3R)-3-Cyclopentyl-3-{4-[7-(hydroxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazol-1-yl}propanenitrile | C18H20N6O

(3R)-3-Cyclopentyl-3-{4-[7-(hydroxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazol-1-yl}propanenitrile

  • Molecular FormulaC18H20N6O
  • Average mass336.391 Da
  • Monoisotopic mass336.169861 Da
  • ChemSpider ID58790054

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3R)-3-Cyclopentyl-3-{4-[7-(hydroxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazol-1-yl}propanenitrile [ACD/IUPAC Name]
(3R)-3-Cyclopentyl-3-{4-[7-(hydroxyméthyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazol-1-yl}propanenitrile [French] [ACD/IUPAC Name]
(3R)-3-Cyclopentyl-3-{4-[7-(hydroxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-1H-pyrazol-1-yl}propannitril [German] [ACD/IUPAC Name]
1H-Pyrazole-1-propanenitrile, β-cyclopentyl-4-[7-(hydroxymethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]-, (βR)- [ACD/Index Name]
(3R)-3-cyclopentyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
1236033-03-6 [RN]

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 621.2±55.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.9 mmHg at 25°C
    Enthalpy of Vaporization: 96.8±3.0 kJ/mol
    Flash Point: 329.5±31.5 °C
    Index of Refraction: 1.731
    Molar Refractivity: 95.1±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 1.07
    ACD/LogD (pH 5.5): 1.50
    ACD/BCF (pH 5.5): 8.17
    ACD/KOC (pH 5.5): 155.96
    ACD/LogD (pH 7.4): 1.51
    ACD/BCF (pH 7.4): 8.28
    ACD/KOC (pH 7.4): 157.99
    Polar Surface Area: 93 Å2
    Polarizability: 37.7±0.5 10-24cm3
    Surface Tension: 63.0±7.0 dyne/cm
    Molar Volume: 238.0±7.0 cm3

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