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Search term: FNOMTMVRTBHRET-UHFFFAOYSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | 1-(2,4-dichlorophenyl)-6-methyl-N-(1-piperidinyl)-4H-indeno[1,2-c]pyrazole-3-carboxamide | C23H22Cl2N4O

1-(2,4-dichlorophenyl)-6-methyl-N-(1-piperidinyl)-4H-indeno[1,2-c]pyrazole-3-carboxamide

  • Molecular FormulaC23H22Cl2N4O
  • Average mass441.353 Da
  • Monoisotopic mass440.117065 Da
  • ChemSpider ID8428220

More details:

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

1-(2,4-Dichlorophenyl)-6-methyl-N-(1-piperidinyl)-1,4-dihydroindeno[1,2-c]pyrazole-3-carboxamide [ACD/IUPAC Name]
1-(2,4-Dichlorophényl)-6-méthyl-N-(1-pipéridinyl)-1,4-dihydroindéno[1,2-c]pyrazole-3-carboxamide [French] [ACD/IUPAC Name]
1-(2,4-dichlorophenyl)-6-methyl-N-(1-piperidinyl)-4H-indeno[1,2-c]pyrazole-3-carboxamide
1-(2,4-Dichlorophenyl)-6-methyl-N-(piperidin-1-yl)-1,4-dihydroindeno[1,2-c]pyrazole-3-carboxamide
1-(2,4-Dichlorphenyl)-6-methyl-N-(1-piperidinyl)-1,4-dihydroindeno[1,2-c]pyrazol-3-carboxamid [German] [ACD/IUPAC Name]
Indeno[1,2-c]pyrazole-3-carboxamide, 1-(2,4-dichlorophenyl)-1,4-dihydro-6-methyl-N-1-piperidinyl- [ACD/Index Name]
[511532-96-0] [RN]
511532-96-0 [RN]
6-methyl-1-(2',4'-dichlorophenyl)-N-piperidin-1-yl-1,4-dihydroindeno[1,2-c]pyrazole-3-carboxamide
CHEMBL216276
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  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Bio Activity:

      7-TM Receptors Tocris Bioscience 2764
      Cannabinoid Receptors Tocris Bioscience 2764
      CB2 receptor inverse agonist Tocris Bioscience 2764
      CB2 receptor inverse agonist (pEC50 = 7.1), shown in cAMP, GTPgammaS and beta-arrestin recruitment assays. Demonstrates approximately 30-fold selectivity for CB2 receptors over CB1 receptors. Increases P-ERK1/2 expression in HL-60 cells in vitro. Tocris Bioscience 2764
      CB2 Receptors Tocris Bioscience 2764
      Highly selective CB2 agonist Tocris Bioscience 2764
      Highly selective CB2 receptor agonist; Ki values are 0.037 and 363 nM for CB2 and CB1 receptors respectively. Increases P-ERK1/2 expression in HL-60 cells in vitro. Tocris Bioscience 2764

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: 1.711
Molar Refractivity: 119.7±0.5 cm3
#H bond acceptors: 5
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 5.23
ACD/LogD (pH 5.5): 5.34
ACD/BCF (pH 5.5): 6771.96
ACD/KOC (pH 5.5): 19184.75
ACD/LogD (pH 7.4): 5.35
ACD/BCF (pH 7.4): 6807.07
ACD/KOC (pH 7.4): 19284.20
Polar Surface Area: 50 Å2
Polarizability: 47.4±0.5 10-24cm3
Surface Tension: 54.6±7.0 dyne/cm
Molar Volume: 306.1±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) =  5.93

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  623.80  (Adapted Stein & Brown method)
    Melting Pt (deg C):  270.43  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.51E-014  (Modified Grain method)
    Subcooled liquid VP: 1.76E-011 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):  0.001128
       log Kow used: 5.93 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.2467 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   2.16E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.807E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.93  (KowWin est)
  Log Kaw used:  -16.054  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.984
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.2819
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.6609  (recalcitrant)
   Biowin4 (Primary Survey Model) :   2.7432  (weeks-months)
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.8278
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.6347
 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):  2.35E-009 Pa (1.76E-011 mm Hg)
  Log Koa (Koawin est  ): 21.984
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.28E+003 
       Octanol/air (Koa) model:  2.37E+009 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  1 
       Mackay model           :  1 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  77.5664 E-12 cm3/molecule-sec
      Half-Life =     0.138 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.655 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 1 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  8.397E+005
      Log Koc:  5.924 

 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 = 3.867 (BCF = 7366)
       log Kow used: 5.93 (estimated)

 Volatilization from Water:
    Henry LC:  2.16E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.695E+014  hours   (2.373E+013 days)
    Half-Life from Model Lake : 6.212E+015  hours   (2.588E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              91.83  percent
    Total biodegradation:        0.77  percent
    Total sludge adsorption:    91.06  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       2.21e-007       3.31         1000       
   Water     1.28            4.32e+003    1000       
   Soil      61.8            8.64e+003    1000       
   Sediment  36.9            3.89e+004    0          
     Persistence Time: 1.28e+004 hr

Click to predict properties on the Chemicalize site


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