ChemSpider 2D Image | 5-({5-[(1E,3S,5R)-6-Carboxy-3,5-dihydroxy-1-hexen-1-yl]-4-(4-fluorophenyl)-6-isopropyl-2-pyrimidinyl}amino)-1-methyl-1H-pyrazole-3-carboxylic acid | C25H28FN5O6

5-({5-[(1E,3S,5R)-6-Carboxy-3,5-dihydroxy-1-hexen-1-yl]-4-(4-fluorophenyl)-6-isopropyl-2-pyrimidinyl}amino)-1-methyl-1H-pyrazole-3-carboxylic acid

  • Molecular FormulaC25H28FN5O6
  • Average mass513.518 Da
  • Monoisotopic mass513.202332 Da
  • ChemSpider ID24694375

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-[[5-[(1E,3S,5R)-6-carboxy-3,5-dihydroxy-1-hexen-1-yl]-4-(4-fluorophenyl)-6-(1-methylethyl)-2-pyrimidinyl]amino]-1-methyl- [ACD/Index Name]
5-({5-[(1E,3S,5R)-6-Carboxy-3,5-dihydroxy-1-hexen-1-yl]-4-(4-fluorophenyl)-6-isopropyl-2-pyrimidinyl}amino)-1-methyl-1H-pyrazole-3-carboxylic acid [ACD/IUPAC Name]
5-({5-[(1E,3S,5R)-6-Carboxy-3,5-dihydroxy-1-hexen-1-yl]-4-(4-fluorphenyl)-6-isopropyl-2-pyrimidinyl}amino)-1-methyl-1H-pyrazol-3-carbonsäure [German] [ACD/IUPAC Name]
Acide 5-({5-[(1E,3S,5R)-6-carboxy-3,5-dihydroxy-1-hexén-1-yl]-4-(4-fluorophényl)-6-isopropyl-2-pyrimidinyl}amino)-1-méthyl-1H-pyrazole-3-carboxylique [French] [ACD/IUPAC Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL468754/
pyrazole compound, 14a

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

Density: 1.4±0.1 g/cm3
Boiling Point: 857.3±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 130.5±3.0 kJ/mol
Flash Point: 472.3±37.1 °C
Index of Refraction: 1.641
Molar Refractivity: 130.7±0.5 cm3
#H bond acceptors: 11
#H bond donors: 5
#Freely Rotating Bonds: 11
#Rule of 5 Violations: 3
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -0.36
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 171 Å2
Polarizability: 51.8±0.5 10-24cm3
Surface Tension: 53.4±7.0 dyne/cm
Molar Volume: 362.5±7.0 cm3

Click to predict properties on the Chemicalize site


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