ChemSpider 2D Image | CH 223191 | C19H19N5O

CH 223191

  • Molecular FormulaC19H19N5O
  • Average mass333.387 Da
  • Monoisotopic mass333.158966 Da
  • ChemSpider ID2347746

  • Double-bond stereo - Double-bond stereo

More details:

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

1H-Pyrazole-5-carboxamide, 1-methyl-N-[2-methyl-4-[(E)-2-(2-methylphenyl)diazenyl]phenyl]- [ACD/Index Name]
1-Methyl-N-[2-methyl-4-[2-(2-methylphenyl)diazenyl]phen yl-1H-pyrazole-5-carboxamide
1-methyl-N-{2-methyl-4-[(1E)-2-(2-methylphenyl)diazen-1-yl]phenyl}-1H-pyrazole-5-carboxamide
1-Methyl-N-{2-methyl-4-[(E)-(2-methylphenyl)diazenyl]phenyl}-1H-pyrazol-5-carboxamid [German] [ACD/IUPAC Name]
1-Methyl-N-{2-methyl-4-[(E)-(2-methylphenyl)diazenyl]phenyl}-1H-pyrazole-5-carboxamide [ACD/IUPAC Name]
1-Méthyl-N-{2-méthyl-4-[(E)-(2-méthylphényl)diazényl]phényl}-1H-pyrazole-5-carboxamide [French] [ACD/IUPAC Name]
2-methyl-2H-pyrazole-3-carboxylic acid (2-methyl-4-o-tolylazophenyl)amide
2-Methyl-2H-pyrazole-3-carboxylic acid (2-methyl-4-o-tolylazo-phenyl)-amide
2-methyl-N-[2-methyl-4-(2-methylphenyl)azophenyl]-3-pyrazolecarboxamide
2-methyl-N-{2-methyl-4-[(1E)-2-(2-methylphenyl)diazen-1-yl]phenyl}pyrazole-3-carboxamide
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

BAS 00124490 [DBID]
CBDivE_007629 [DBID]
ZINC04762981 [DBID]
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Target Organs:

      AhR antagonist TargetMol T2448

    • Bio Activity:

      AhR TargetMol T2448
      Aryl Hydrocarbon Receptors Tocris Bioscience 3858
      CH-223191 is a ligand-selective antagonist of the Ah (Dioxin) receptor. MedChem Express
      CH-223191 is a ligand-selective antagonist of the Ah (Dioxin) receptor.; IC50 value: ; Target: AhR antagonist; in vitro: CH-223191 preferentially inhibits the ability of some classes of AhR agonists (2,3,7,8-tetrachlorodibenzo-p-dioxin and related HAHs), but not others (PAHs, flavonoids, or indirubin), to bind to and/or activate the AhR and AhR signal transduction [1]. MedChem Express HY-12684
      CH-223191 is a ligand-selective antagonist of the Ah (Dioxin) receptor.;IC50 value: ;Target: AhR antagonist;In vitro: CH-223191 preferentially inhibits the ability of some classes of AhR agonists (2,3,7,8-tetrachlorodibenzo-p-dioxin and related HAHs), but not (PAHs, flavonoids, or indirubin), to bind to and/or activate the AhR and AhR signal transduction [1]. CH-223191 potently inhibits TCDD-induced AhR-dependent transcription. In addition, CH-223191 blocked the binding of TCDD to AhR and inhibited TCDD-mediated nuclear translocation and DNA binding of AhR [2]. MedChem Express HY-12684
      Metabolism TargetMol T2448
      Nuclear Receptors Tocris Bioscience 3858
      Others MedChem Express HY-12684
      Potent aryl hydrocarbon receptor (AhR) antagonist Tocris Bioscience 3858
      Potent aryl hydrocarbon receptor (AhR) antagonist (IC50 = 30 nM). Exhibits no AhR agonist-like activity (at concentrations up to 100 ?M). Inhibits 2,3,7,8-Tetrachlorodibenzo-p-dioxin (TCDD)-induced Ah R-dependent transcription in vitro and reduces TCDD-induced toxicity in vivo. Attenuates Th17 differentiation of naive CD4 T cells and promotes expansion of hematopoietic stem cells in vitro. Tocris Bioscience 3858
      Potent aryl hydrocarbon receptor (AhR) antagonist (IC50 = 30 nM). Exhibits no AhR agonist-like activity (at concentrations up to 100 ?M). Inhibits 2,3,7,8-Tetrachlorodibenzo-p-dioxin (TCDD)-induced AhR-dependent transcription in vitro and reduces TCDD-induced toxicity in vivo. Attenuates Th17 differentiation of naive CD4 T cells and promotes expansion of hematopoietic stem cells in vitro. Tocris Bioscience 3858
      Potent aryl hydrocarbon receptor (AhR) antagonist (IC50 = 30 nM). Exhibits no AhR agonist-like activity (at concentrations up to 100 muM). Inhibits 2,3,7,8-Tetrachlorodibenzo-p-dioxin (TCDD)-induced AhR-dependent transcription in vitro and reduces TCDD-induced toxicity in vivo. Attenuates Th17 differentiation of naive CD4 T cells and promotes expansion of hematopoietic stem cells in vitro. Tocris Bioscience 3858

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

Density: 1.2±0.1 g/cm3
Boiling Point: 469.4±45.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.2 mmHg at 25°C
Enthalpy of Vaporization: 73.2±3.0 kJ/mol
Flash Point: 237.7±28.7 °C
Index of Refraction: 1.633
Molar Refractivity: 98.9±0.5 cm3
#H bond acceptors: 6
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 3.48
ACD/LogD (pH 5.5): 4.02
ACD/BCF (pH 5.5): 668.43
ACD/KOC (pH 5.5): 3662.49
ACD/LogD (pH 7.4): 4.02
ACD/BCF (pH 7.4): 668.43
ACD/KOC (pH 7.4): 3662.50
Polar Surface Area: 72 Å2
Polarizability: 39.2±0.5 10-24cm3
Surface Tension: 45.5±7.0 dyne/cm
Molar Volume: 277.2±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) =  4.60

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  523.59  (Adapted Stein & Brown method)
    Melting Pt (deg C):  223.62  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  5.16E-011  (Modified Grain method)
    Subcooled liquid VP: 6.91E-009 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):  0.3368
       log Kow used: 4.60 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  0.65165 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   5.94E-014  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  6.721E-011 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  4.60  (KowWin est)
  Log Kaw used:  -11.615  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.215
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6665
   Biowin2 (Non-Linear Model)     :   0.0022
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.9581  (months      )
   Biowin4 (Primary Survey Model) :   3.3823  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0417
   Biowin6 (MITI Non-Linear Model):   0.0000
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.4138
 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):  9.21E-007 Pa (6.91E-009 mm Hg)
  Log Koa (Koawin est  ): 16.215
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  3.26 
       Octanol/air (Koa) model:  4.03E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.992 
       Mackay model           :  0.996 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  41.2741 E-12 cm3/molecule-sec
      Half-Life =     0.259 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     3.110 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.994 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  1139
      Log Koc:  3.056 

 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 = 1.000 (BCF = 10)
       log Kow used: 4.60 (estimated)

 Volatilization from Water:
    Henry LC:  5.94E-014 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River:   1.8E+010  hours   (7.499E+008 days)
    Half-Life from Model Lake : 1.963E+011  hours   (8.181E+009 days)

 Removal In Wastewater Treatment:
    Total removal:              61.17  percent
    Total biodegradation:        0.56  percent
    Total sludge adsorption:    60.61  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       4.89e-005       6.22         1000       
   Water     7.44            1.44e+003    1000       
   Soil      83.3            2.88e+003    1000       
   Sediment  9.26            1.3e+004     0          
     Persistence Time: 3.15e+003 hr

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