ChemSpider 2D Image | (3R,5R)-7-{3-[Benzyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-isopropyl-1H-pyrazol-5-yl}-3,5-dihydroxyheptanoic acid | C28H34FN3O5

(3R,5R)-7-{3-[Benzyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-isopropyl-1H-pyrazol-5-yl}-3,5-dihydroxyheptanoic acid

  • Molecular FormulaC28H34FN3O5
  • Average mass511.585 Da
  • Monoisotopic mass511.248260 Da
  • ChemSpider ID9715556

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(3R,5R)-7-{3-[benzyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-(propan-2-yl)-1H-pyrazol-5-yl}-3,5-dihydroxyheptanoic acid
(3R,5R)-7-{3-[Benzyl(methyl)carbamoyl]-1-(4-fluorophenyl)-4-isopropyl-1H-pyrazol-5-yl}-3,5-dihydroxyheptanoic acid [ACD/IUPAC Name]
(3R,5R)-7-{3-[Benzyl(methyl)carbamoyl]-1-(4-fluorphenyl)-4-isopropyl-1H-pyrazol-5-yl}-3,5-dihydroxyheptansäure [German] [ACD/IUPAC Name]
1H-Pyrazole-5-heptanoic acid, 1-(4-fluorophenyl)-β,δ-dihydroxy-4-(1-methylethyl)-3-[[methyl(phenylmethyl)amino]carbonyl]-, (βR,δR)- [ACD/Index Name]
Acide (3R,5R)-7-{3-[benzyl(méthyl)carbamoyl]-1-(4-fluorophényl)-4-isopropyl-1H-pyrazol-5-yl}-3,5-dihydroxyheptanoïque [French] [ACD/IUPAC Name]
(3R,5R)-7-(3-(benzyl(methyl)carbamoyl)-1-(4-fluorophenyl)-4-isopropyl-1H-pyrazol-5-yl)-3,5-dihydroxyheptanoic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL400982/
pyrazole, 3b

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

Density: 1.2±0.1 g/cm3
Boiling Point: 742.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.6±3.0 kJ/mol
Flash Point: 402.8±32.9 °C
Index of Refraction: 1.590
Molar Refractivity: 138.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 1.81
ACD/LogD (pH 5.5): 0.86
ACD/BCF (pH 5.5): 1.29
ACD/KOC (pH 5.5): 17.64
ACD/LogD (pH 7.4): -0.91
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 116 Å2
Polarizability: 54.9±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 410.2±7.0 cm3

Click to predict properties on the Chemicalize site


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