Found 355 results

Search term: MF = 'C_{24}H_{25}ClN_{6}O'
ChemSpider 2D Image | N-{4-[(4-Chloro-1H-pyrazol-1-yl)methyl]phenyl}-6-cyclopropyl-1-isopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide | C24H25ClN6O

N-{4-[(4-Chloro-1H-pyrazol-1-yl)methyl]phenyl}-6-cyclopropyl-1-isopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide

  • Molecular FormulaC24H25ClN6O
  • Average mass448.948 Da
  • Monoisotopic mass448.177826 Da
  • ChemSpider ID12547056

More details:

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

1H-Pyrazolo[3,4-b]pyridine-4-carboxamide, N-[4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl]-6-cyclopropyl-3-methyl-1-(1-methylethyl)- [ACD/Index Name]
N-{4-[(4-Chlor-1H-pyrazol-1-yl)methyl]phenyl}-6-cyclopropyl-1-isopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridin-4-carboxamid [German] [ACD/IUPAC Name]
N-{4-[(4-Chloro-1H-pyrazol-1-yl)methyl]phenyl}-6-cyclopropyl-1-isopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide [ACD/IUPAC Name]
N-{4-[(4-Chloro-1H-pyrazol-1-yl)méthyl]phényl}-6-cyclopropyl-1-isopropyl-3-méthyl-1H-pyrazolo[3,4-b]pyridine-4-carboxamide [French] [ACD/IUPAC Name]
1006314-89-1 [RN]
6-Cyclopropyl-1-isopropyl-3-methyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid [4-(4-chloro-pyrazol-1-ylmethyl)-phenyl]-amide
N-[4-[(4-chloropyrazol-1-yl)methyl]phenyl]-6-cyclopropyl-3-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-4-carboxamide
N-{4-[(4-chloro-1H-pyrazol-1-yl)methyl]phenyl}-6-cyclopropyl-3-methyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxamide
N-{4-[(4-chloropyrazolyl)methyl]phenyl}[6-cyclopropyl-3-methyl-1-(methylethyl)pyrazolo[5,4-b]pyridin-4-yl]carboxamide

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

    Density: 1.4±0.1 g/cm3
    Boiling Point: 591.9±50.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.7 mmHg at 25°C
    Enthalpy of Vaporization: 88.3±3.0 kJ/mol
    Flash Point: 311.8±30.1 °C
    Index of Refraction: 1.712
    Molar Refractivity: 125.4±0.5 cm3
    #H bond acceptors: 7
    #H bond donors: 1
    #Freely Rotating Bonds: 6
    #Rule of 5 Violations: 0
    ACD/LogP: 4.10
    ACD/LogD (pH 5.5): 3.96
    ACD/BCF (pH 5.5): 598.23
    ACD/KOC (pH 5.5): 3382.54
    ACD/LogD (pH 7.4): 3.96
    ACD/BCF (pH 7.4): 598.37
    ACD/KOC (pH 7.4): 3383.36
    Polar Surface Area: 78 Å2
    Polarizability: 49.7±0.5 10-24cm3
    Surface Tension: 53.4±7.0 dyne/cm
    Molar Volume: 320.4±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) =  5.23

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  637.74  (Adapted Stein & Brown method)
    Melting Pt (deg C):  276.94  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.25E-014  (Modified Grain method)
    Subcooled liquid VP: 7.54E-012 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):  0.05197
       log Kow used: 5.23 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  1.0844 mg/L

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

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.33E-018  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  1.421E-013 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  5.23  (KowWin est)
  Log Kaw used:  -15.866  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  21.096
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.6709
   Biowin2 (Non-Linear Model)     :   0.1770
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   1.7965  (months      )
   Biowin4 (Primary Survey Model) :   3.1030  (weeks       )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :  -0.4676
   Biowin6 (MITI Non-Linear Model):   0.0003
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -1.8276
 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):  1.01E-009 Pa (7.54E-012 mm Hg)
  Log Koa (Koawin est  ): 21.096
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  2.98E+003 
       Octanol/air (Koa) model:  3.06E+008 
   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 = 111.3633 E-12 cm3/molecule-sec
      Half-Life =     0.096 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.153 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    :  7.886E+004
      Log Koc:  4.897 

 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 = 3.325 (BCF = 2113)
       log Kow used: 5.23 (estimated)

 Volatilization from Water:
    Henry LC:  3.33E-018 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 3.725E+014  hours   (1.552E+013 days)
    Half-Life from Model Lake : 4.064E+015  hours   (1.693E+014 days)

 Removal In Wastewater Treatment:
    Total removal:              83.77  percent
    Total biodegradation:        0.72  percent
    Total sludge adsorption:    83.05  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       2.76e-006       2.31         1000       
   Water     5.2             1.44e+003    1000       
   Soil      68.8            2.88e+003    1000       
   Sediment  26              1.3e+004     0          
     Persistence Time: 3.82e+003 hr

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