ChemSpider 2D Image | MFCD00930300 | C17H12F4N2O2S

MFCD00930300

  • Molecular FormulaC17H12F4N2O2S
  • Average mass384.348 Da
  • Monoisotopic mass384.055573 Da
  • ChemSpider ID103110

More details:

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

162054-19-5 [RN]
1H-Pyrazole, 5-(4-fluorophenyl)-1-[4-(methylsulfonyl)phenyl]-3-(trifluoromethyl)- [ACD/Index Name]
5-(4-fluorophenyl)-1-(4-methanesulfonylphenyl)-3-(trifluoromethyl)-1H-pyrazole
5-(4-FLUOROPHENYL)-1-(4-METHANESULFONYLPHENYL)-3-(TRIFLUOROMETHYL)PYRAZOLE
5-(4-Fluorophenyl)-1-(4-methylsulfonylphenyl)-3-trifluoromethyl-1H-pyrazole
5-(4-Fluorophenyl)-1-[4-(methylsulfonyl)phenyl]-3-(trifluoromethyl)-1H-pyrazole [ACD/IUPAC Name]
5-(4-Fluorophényl)-1-[4-(méthylsulfonyl)phényl]-3-(trifluorométhyl)-1H-pyrazole [French] [ACD/IUPAC Name]
5-(4-Fluorophenyl)-1-[4-(methylsulfonyl)phenyl]-3-(trifluoromethyl)pyrazole
5-(4-Fluorphenyl)-1-[4-(methylsulfonyl)phenyl]-3-(trifluormethyl)-1H-pyrazol [German] [ACD/IUPAC Name]
MFCD00930300
More...

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

SC-58125 [DBID]
C11705 [DBID]
SC 58125 [DBID]
UN2811 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Safety:

      Sold for research purposes under agreement from Pfizer Inc. Tocris Bioscience 2895

    • Chemical Class:

      A member of the class of pyrazoles that is 1<element>H</element>-pyrazole substituted by a 4-fluorophenyl group at position 5, a 4-(methylsulfonyl)phenyl group at position 1 and a trifluoromethyl gro up at position 3. A selective cyclooxygenase 2 inhibitor, it exhibits anticancer property. ChEBI CHEBI:8983
      A member of the class of pyrazoles that is 1H-pyrazole substituted by a 4-fluorophenyl group at position 5, a 4-(methylsulfonyl)phenyl group at position 1 and a trifluoromethyl group at position 3. A selective cyclooxygenase 2 inhibitor, it exhibits anticancer property. ChEBI CHEBI:8983

    • Bio Activity:

      Cyclooxygenase Tocris Bioscience 2895
      Enzymes Tocris Bioscience 2895
      Oxygenases/Oxidases Tocris Bioscience 2895
      Selective cyclooxygenase 2 (COX-2) inhibitor (IC50 values are 0.04 and >100 ?M for COX-2 and COX-1 respectively). Anti-inflammatory; blocks edema and hyperalgesia in vivo following an inflammatory ins ult, without causing gastric mucosal damage. Also displays antitumor activity. Tocris Bioscience 2895
      Selective cyclooxygenase 2 (COX-2) inhibitor (IC50 values are 0.04 and >100 ?M for COX-2 and COX-1 respectively). Anti-inflammatory; blocks edema and hyperalgesia in vivo following an inflammatory insult, without causing gastric mucosal damage. Also displays antitumor activity. Tocris Bioscience 2895
      Selective cyclooxygenase 2 (COX-2) inhibitor (IC50 values are 0.04 and >100 muM for COX-2 and COX-1 respectively). Anti-inflammatory; blocks edema and hyperalgesia in vivo following an inflammatory insult, without causing gastric mucosal damage. Also displays antitumor activity. Tocris Bioscience 2895
      Selective cyclooxygenase-2 (COX-2) inhibitor Tocris Bioscience 2895

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

Density: 1.4±0.1 g/cm3
Boiling Point: 512.6±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 75.4±3.0 kJ/mol
Flash Point: 263.8±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 89.8±0.5 cm3
#H bond acceptors: 4
#H bond donors: 0
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.86
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 154.57
ACD/KOC (pH 5.5): 1284.04
ACD/LogD (pH 7.4): 3.18
ACD/BCF (pH 7.4): 154.57
ACD/KOC (pH 7.4): 1284.04
Polar Surface Area: 60 Å2
Polarizability: 35.6±0.5 10-24cm3
Surface Tension: 40.9±7.0 dyne/cm
Molar Volume: 272.6±7.0 cm3

Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                        
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.32

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  466.61  (Adapted Stein & Brown method)
    Melting Pt (deg C):  197.00  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  2.93E-009  (Modified Grain method)
    Subcooled liquid VP: 1.9E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  5.592
       log Kow used: 3.32 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  2.2436 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.42E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.650E-010 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.32  (KowWin est)
  Log Kaw used:  -10.005  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  13.325
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.7658
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.4299  (recalcitrant)
   Biowin4 (Primary Survey Model) :   3.0323  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.2874
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.1024
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.53E-005 Pa (1.9E-007 mm Hg)
  Log Koa (Koawin est  ): 13.325
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.118 
       Octanol/air (Koa) model:  5.19 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.811 
       Mackay model           :  0.905 
       Octanol/air (Koa) model:  0.998 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  10.5029 E-12 cm3/molecule-sec
      Half-Life =     1.018 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =    12.221 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.858 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1.183E+005
      Log Koc:  5.073 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.856 (BCF = 71.82)
       log Kow used: 3.32 (estimated)

 Volatilization from Water:
    Henry LC:  2.42E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 4.743E+008  hours   (1.976E+007 days)
    Half-Life from Model Lake : 5.174E+009  hours   (2.156E+008 days)

 Removal In Wastewater Treatment:
    Total removal:               9.54  percent
    Total biodegradation:        0.16  percent
    Total sludge adsorption:     9.39  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       3.23e-005       24.4         1000       
   Water     5.32            4.32e+003    1000       
   Soil      94.3            8.64e+003    1000       
   Sediment  0.351           3.89e+004    0          
     Persistence Time: 7.27e+003 hr

Click to predict properties on the Chemicalize site


Advertisement