ChemSpider 2D Image | 5-(4-{[4-(5-Carboxy-2-furyl)-2-chlorobenzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid | C29H18Cl3N3O5S

5-(4-{[4-(5-Carboxy-2-furyl)-2-chlorobenzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid

  • Molecular FormulaC29H18Cl3N3O5S
  • Average mass626.894 Da
  • Monoisotopic mass625.003296 Da
  • ChemSpider ID58966368

More details:

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

1H-Pyrazole-3-carboxylic acid, 5-[4-[[[[4-(5-carboxy-2-furanyl)-2-chlorophenyl]methyl]amino]thioxomethyl]phenyl]-1-(3,4-dichlorophenyl)- [ACD/Index Name]
5-(4-{[4-(5-Carboxy-2-furyl)-2-chlorbenzyl]carbamothioyl}phenyl)-1-(3,4-dichlorphenyl)-1H-pyrazol-3-carbonsäure [German] [ACD/IUPAC Name]
5-(4-{[4-(5-Carboxy-2-furyl)-2-chlorobenzyl]carbamothioyl}phenyl)-1-(3,4-dichlorophenyl)-1H-pyrazole-3-carboxylic acid [ACD/IUPAC Name]
Acide 5-(4-{[4-(5-carboxy-2-furyl)-2-chlorobenzyl]carbamothioyl}phényl)-1-(3,4-dichlorophényl)-1H-pyrazole-3-carboxylique [French] [ACD/IUPAC 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: 846.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.8±3.0 kJ/mol
Flash Point: 465.4±37.1 °C
Index of Refraction: 1.709
Molar Refractivity: 159.4±0.5 cm3
#H bond acceptors: 8
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 7.03
ACD/LogD (pH 5.5): 3.42
ACD/BCF (pH 5.5): 26.47
ACD/KOC (pH 5.5): 27.40
ACD/LogD (pH 7.4): 3.22
ACD/BCF (pH 7.4): 16.69
ACD/KOC (pH 7.4): 17.27
Polar Surface Area: 150 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 58.8±7.0 dyne/cm
Molar Volume: 408.4±7.0 cm3

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