ChemSpider 2D Image | 4-[(1S)-1-({[5-(3-Chlorophenoxy)-3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]carbonyl}amino)ethyl]benzoic acid | C21H18ClF2N3O4

4-[(1S)-1-({[5-(3-Chlorophenoxy)-3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]carbonyl}amino)ethyl]benzoic acid

  • Molecular FormulaC21H18ClF2N3O4
  • Average mass449.835 Da
  • Monoisotopic mass449.095398 Da
  • ChemSpider ID58892267

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

4-[(1S)-1-({[5-(3-Chlorophenoxy)-3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]carbonyl}amino)ethyl]benzoic acid [ACD/IUPAC Name]
4-[(1S)-1-({[5-(3-Chlorphenoxy)-3-(difluormethyl)-1-methyl-1H-pyrazol-4-yl]carbonyl}amino)ethyl]benzoesäure [German] [ACD/IUPAC Name]
Acide 4-[(1S)-1-({[5-(3-chlorophénoxy)-3-(difluorométhyl)-1-méthyl-1H-pyrazol-4-yl]carbonyl}amino)éthyl]benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 4-[(1S)-1-[[[5-(3-chlorophenoxy)-3-(difluoromethyl)-1-methyl-1H-pyrazol-4-yl]carbonyl]amino]ethyl]- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 619.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 96.5±3.0 kJ/mol
Flash Point: 328.4±31.5 °C
Index of Refraction: 1.609
Molar Refractivity: 109.7±0.5 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 3.04
ACD/BCF (pH 5.5): 57.70
ACD/KOC (pH 5.5): 266.45
ACD/LogD (pH 7.4): 1.49
ACD/BCF (pH 7.4): 1.61
ACD/KOC (pH 7.4): 7.45
Polar Surface Area: 93 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 316.8±7.0 cm3

Click to predict properties on the Chemicalize site


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