ChemSpider 2D Image | SD-06 | C20H20ClN5O2

SD-06

  • Molecular FormulaC20H20ClN5O2
  • Average mass397.858 Da
  • Monoisotopic mass397.130554 Da
  • ChemSpider ID8041278

More details:

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

1-{4-[3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-hydroxyethan-1-one
1-{4-[5-(4-Chlorophenyl)-4-(4-pyrimidinyl)-1H-pyrazol-3-yl]-1-piperidinyl}-2-hydroxyethanone [ACD/IUPAC Name]
1-{4-[5-(4-Chlorophényl)-4-(4-pyrimidinyl)-1H-pyrazol-3-yl]-1-pipéridinyl}-2-hydroxyéthanone [French] [ACD/IUPAC Name]
1-{4-[5-(4-CHLOROPHENYL)-4-(PYRIMIDIN-4-YL)-2H-PYRAZOL-3-YL]PIPERIDIN-1-YL}-2-HYDROXYETHANONE
1-{4-[5-(4-Chlorphenyl)-4-(4-pyrimidinyl)-1H-pyrazol-3-yl]-1-piperidinyl}-2-hydroxyethanon [German] [ACD/IUPAC Name]
2-{4-[5-(4-chlorophenyl)-4-pyrimidin-4-yl-1H-pyrazol-3-yl]piperidin-1-yl}-2-oxoethanol
271576-80-8 [RN]
Ethanone, 1-[4-[5-(4-chlorophenyl)-4-(4-pyrimidinyl)-1H-pyrazol-3-yl]-1-piperidinyl]-2-hydroxy- [ACD/Index Name]
SD-06
[271576-80-8] [RN]
More...
  • Experimental Physico-chemical Properties
  • Miscellaneous

    • Chemical Class:

      A member of the class of pyrazoles that is 1<element>H</element>-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by <element>N</element>-(hydroxyacetyl)piperidin-4-yl, pyrimidin- 4-yl and <ital>p</ital>-chlorophenyl groups, respectively. ChEBI CHEBI:82712
      A member of the class of pyrazoles that is 1H-pyrazole in which the hydrogens at positions 3, 4, and 5 are replaced by N-(hydroxyacetyl)piperidin-4-yl, pyrimidin-4-yl and p-chlorophenyl groups, respec tively. ChEBI CHEBI:82712

    • Bio Activity:

      MAPK MedChem Express HY-11087
      MAPK ; MedChem Express HY-11087
      p38 MAPK MedChem Express HY-11087
      SD-06 is a p38 MAP kinase inhibitor; inhibits p38? with an IC50 value of 170 nM and inhibits LPS-stimulated TNF-release in rats (83% inhibition at 1mg/kg, po).; IC50 value: 170 nM; Target: p38MAPK MedChem Express HY-11087

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

Density: 1.4±0.1 g/cm3
Boiling Point: 652.6±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.1 mmHg at 25°C
Enthalpy of Vaporization: 101.0±3.0 kJ/mol
Flash Point: 348.5±31.5 °C
Index of Refraction: 1.638
Molar Refractivity: 104.6±0.3 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 0
ACD/LogP: 1.50
ACD/LogD (pH 5.5): 2.31
ACD/BCF (pH 5.5): 33.49
ACD/KOC (pH 5.5): 429.67
ACD/LogD (pH 7.4): 2.31
ACD/BCF (pH 7.4): 33.34
ACD/KOC (pH 7.4): 427.79
Polar Surface Area: 95 Å2
Polarizability: 41.5±0.5 10-24cm3
Surface Tension: 66.3±3.0 dyne/cm
Molar Volume: 291.0±3.0 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) =  2.13

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  634.97  (Adapted Stein & Brown method)
    Melting Pt (deg C):  275.65  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.98E-017  (Modified Grain method)
    Subcooled liquid VP: 1.15E-014 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):  47.82
       log Kow used: 2.13 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  11596 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.14E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  2.168E-019 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.13  (KowWin est)
  Log Kaw used:  -16.332  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  18.462
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.7993
   Biowin2 (Non-Linear Model)     :   0.4328
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.1442  (months      )
   Biowin4 (Primary Survey Model) :   3.3747  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.0015
   Biowin6 (MITI Non-Linear Model):   0.0081
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.2047
 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):  1.53E-012 Pa (1.15E-014 mm Hg)
  Log Koa (Koawin est  ): 18.462
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.96E+006 
       Octanol/air (Koa) model:  7.11E+005 
   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 =  70.1618 E-12 cm3/molecule-sec
      Half-Life =     0.152 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.829 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    :  2413
      Log Koc:  3.383 

 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 = 0.291 (BCF = 1.953)
       log Kow used: 2.13 (estimated)

 Volatilization from Water:
    Henry LC:  1.14E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 1.024E+015  hours   (4.268E+013 days)
    Half-Life from Model Lake : 1.118E+016  hours   (4.656E+014 days)

 Removal In Wastewater Treatment:
    Total removal:               2.38  percent
    Total biodegradation:        0.10  percent
    Total sludge adsorption:     2.29  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       0.00115         3.66         1000       
   Water     20.5            1.44e+003    1000       
   Soil      79.4            2.88e+003    1000       
   Sediment  0.0959          1.3e+004     0          
     Persistence Time: 2.01e+003 hr

Click to predict properties on the Chemicalize site


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