ChemSpider 2D Image | compound 8a [PMID: 22861813] | C20H18FN3O4

compound 8a [PMID: 22861813]

  • Molecular FormulaC20H18FN3O4
  • Average mass383.373 Da
  • Monoisotopic mass383.128143 Da
  • ChemSpider ID34227431

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(3S)-3-({[1-(2-Fluorophenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propanoic acid [ACD/IUPAC Name]
(3S)-3-({[1-(2-Fluorphenyl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-methylphenyl)propansäure [German] [ACD/IUPAC Name]
Acide (3S)-3-({[1-(2-fluorophényl)-5-oxo-2,5-dihydro-1H-pyrazol-3-yl]carbonyl}amino)-3-(2-méthylphényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, β-[[[1-(2-fluorophenyl)-2,5-dihydro-5-oxo-1H-pyrazol-3-yl]carbonyl]amino]-2-methyl-, (βS)- [ACD/Index Name]
compound 8a [PMID: 22861813]
(3S)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
(S)-3-{[1-(2-Fluoro-Phenyl)-5-Hydroxy-1h-Pyrazole-3-Carbonyl]-Amino}-3-O-Tolyl-Propionic Acid
compound 8a [PMID 22861813]
S61

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.623
Molar Refractivity: 97.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 2.23
ACD/LogD (pH 5.5): 0.05
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 6.21
ACD/LogD (pH 7.4): -1.72
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 99 Å2
Polarizability: 38.8±0.5 10-24cm3
Surface Tension: 59.7±3.0 dyne/cm
Molar Volume: 277.4±3.0 cm3

Click to predict properties on the Chemicalize site


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