ChemSpider 2D Image | 3-[(3s,5s,7s)-Adamantan-1-yl]-1-phenyl-1H-pyrazole-4-carboxylic acid | C20H22N2O2

3-[(3s,5s,7s)-Adamantan-1-yl]-1-phenyl-1H-pyrazole-4-carboxylic acid

  • Molecular FormulaC20H22N2O2
  • Average mass322.401 Da
  • Monoisotopic mass322.168121 Da
  • ChemSpider ID26499998

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

1H-Pyrazole-4-carboxylic acid, 1-phenyl-3-tricyclo[3.3.1.13,7]dec-1-yl- [ACD/Index Name]
3-[(3s,5s,7s)-Adamantan-1-yl]-1-phenyl-1H-pyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
3-[(3s,5s,7s)-Adamantan-1-yl]-1-phenyl-1H-pyrazole-4-carboxylic acid [ACD/IUPAC Name]
Acide 3-[(3s,5s,7s)-adamantan-1-yl]-1-phényl-1H-pyrazole-4-carboxylique [French] [ACD/IUPAC Name]
3-Adamantan-1-yl-1-phenyl-1H-pyrazole-4-carboxylic acid

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

Density: 1.4±0.1 g/cm3
Boiling Point: 505.9±38.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.4 mmHg at 25°C
Enthalpy of Vaporization: 81.7±3.0 kJ/mol
Flash Point: 259.8±26.8 °C
Index of Refraction: 1.735
Molar Refractivity: 91.2±0.5 cm3
#H bond acceptors: 4
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.55
ACD/LogD (pH 5.5): 3.62
ACD/BCF (pH 5.5): 146.72
ACD/KOC (pH 5.5): 473.21
ACD/LogD (pH 7.4): 2.14
ACD/BCF (pH 7.4): 4.92
ACD/KOC (pH 7.4): 15.88
Polar Surface Area: 55 Å2
Polarizability: 36.2±0.5 10-24cm3
Surface Tension: 60.0±7.0 dyne/cm
Molar Volume: 227.4±7.0 cm3

Click to predict properties on the Chemicalize site


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