ChemSpider 2D Image | 1-[(1S,2S,4R)-2-Cyano-4-{[(1S)-1-cyclopropylethyl]amino}cyclohexyl]-3-{[4-(trifluoromethyl)phenyl]amino}-1H-pyrazole-4-carboxamide | C23H27F3N6O

1-[(1S,2S,4R)-2-Cyano-4-{[(1S)-1-cyclopropylethyl]amino}cyclohexyl]-3-{[4-(trifluoromethyl)phenyl]amino}-1H-pyrazole-4-carboxamide

  • Molecular FormulaC23H27F3N6O
  • Average mass460.495 Da
  • Monoisotopic mass460.219849 Da
  • ChemSpider ID58895332

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1-[(1S,2S,4R)-2-Cyan-4-{[(1S)-1-cyclopropylethyl]amino}cyclohexyl]-3-{[4-(trifluormethyl)phenyl]amino}-1H-pyrazol-4-carboxamid [German] [ACD/IUPAC Name]
1-[(1S,2S,4R)-2-Cyano-4-{[(1S)-1-cyclopropylethyl]amino}cyclohexyl]-3-{[4-(trifluoromethyl)phenyl]amino}-1H-pyrazole-4-carboxamide [ACD/IUPAC Name]
1-[(1S,2S,4R)-2-Cyano-4-{[(1S)-1-cyclopropyléthyl]amino}cyclohexyl]-3-{[4-(trifluorométhyl)phényl]amino}-1H-pyrazole-4-carboxamide [French] [ACD/IUPAC Name]
1H-Pyrazole-4-carboxamide, 1-[(1S,2S,4R)-2-cyano-4-[[(1S)-1-cyclopropylethyl]amino]cyclohexyl]-3-[[4-(trifluoromethyl)phenyl]amino]- [ACD/Index 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: 648.8±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.7±3.0 kJ/mol
Flash Point: 346.2±31.5 °C
Index of Refraction: 1.652
Molar Refractivity: 116.1±0.5 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 0
ACD/LogP: 3.55
ACD/LogD (pH 5.5): 0.54
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.82
ACD/LogD (pH 7.4): 0.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 4.90
Polar Surface Area: 109 Å2
Polarizability: 46.0±0.5 10-24cm3
Surface Tension: 50.1±7.0 dyne/cm
Molar Volume: 317.4±7.0 cm3

Click to predict properties on the Chemicalize site


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