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(Z)-ethyl 2-(2-(5-(1-methyl-4-ethoxycarbonyl-1H-pyrazole))hydrazono)-2-chloroacetate
(Z)-ethyl 2-(2-(5-(1-methyl-4-ethoxycarbonyl-1H-pyrazole))hydrazono)-2-chloroacetate
ID: BP-12169
Supplier:BroadPharm

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SMILES:c1(N/N=C(/C(=O)OCC)\Cl)n(ncc1C(=O)OCC)C	
FORMULA: C11H15ClN4O4
MASS: 302.7142
EXACT MASS: 302.0781827
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    0.6001     0.0000 
   N   3    1.0393     0.6000     0.0000 
   C   4    1.5875     1.0392     0.6000     0.0000 
   C   5    2.0785     1.5874     1.0392     0.6000     0.0000 
   O   6    2.6154     2.0784     1.5874     1.0392     0.6000     0.0000 
  Cl   7    1.7990     1.1989     1.0374     0.5979     1.0374     1.1989 
   O   8    2.1628     1.7989     1.1989     1.0374     0.5979     1.0374 
   C   9    3.1159     2.6134     2.0766     1.5854     1.0374     0.5979 
   C  10    3.6461     3.1140     2.6117     2.0748     1.5839     1.0356 
   N  11    0.6000     1.0693     1.6060     2.1077     2.6379     3.1467 
   N  12    0.9708     1.5527     1.9991     2.5582     3.0348     3.5830 
   C  13    0.9708     1.5527     1.8366     2.4333     2.8219     3.4046 
   C  14    0.6000     1.0692     1.2532     1.8530     2.2228     2.8078 
   C  15    1.0064     1.1984     1.7978     2.1761     2.7589     3.1929 
   C  16    1.0663     1.3043     1.1956     1.7532     1.9702     2.5702 
   O  17    0.6504     0.7121     0.6760     1.2732     1.6282     2.2125 
   O  18    1.1966     1.6426     1.7048     2.2918     2.5575     3.1570 
   C  19    1.5002     2.0966     2.4092     3.0048     3.3938     3.9777 
   C  20    0.9750     1.5500     1.8176     2.4157     2.7958     3.3806 

             Cl   7      O   8      C   9      C  10      N  11      N  12
              ------------------------------------------------------------------
  Cl   7    0.0000 
   O   8    1.5835     0.0000 
   C   9    1.7969     1.1979     0.0000 
   C  10    2.1592     1.7958     0.5979     0.0000 
   N  11    2.2061     2.7582     3.6720     4.1822     0.0000 
   N  12    2.7390     3.0539     4.0706     4.6107     0.6000     0.0000 
   C  13    2.7386     2.7309     3.8342     4.4034     0.9708     0.6000 
   C  14    2.2053     2.1412     3.2343     3.8036     0.9708     0.9708 
   C  15    2.1077     2.9963     3.7597     4.2170     0.6000     1.1203 
   C  16    2.2320     1.7457     2.9131     3.5035     1.5488     1.5482 
   O  17    1.6822     1.5861     2.6450     3.2103     1.2392     1.4680 
   O  18    2.7169     2.3421     3.5107     4.1004     1.4699     1.2398 
   C  19    3.2921     3.2837     4.4019     4.9740     1.3236     0.7511 
   C  20    2.7311     2.6957     3.8049     4.3761     1.0048     0.6509 

              C  13      C  14      C  15      C  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 
   C  15    1.5688     1.5203     0.0000 
   C  16    1.0648     0.5959     2.0610     0.0000 
   O  17    1.1937     0.5954     1.6379     0.5979     0.0000 
   O  18    0.6505     0.5984     2.0570     0.5980     1.0356     0.0000 
   C  19    0.5735     1.1710     1.8711     1.5712     1.7660     1.0356 
   C  20    0.0526     0.5731     1.6040     1.0196     1.1684     0.5979 

              C  19      C  20
              ----------------------
   C  19    0.0000 
   C  20    0.5980     0.0000 



ATOMIC CHARGES
   C   1    0.1770602395
   N   2   -0.0967927258
   N   3   -0.1390830104
   C   4    0.2330053508
   C   5    0.3717613041
   O   6   -0.4437548101
  Cl   7   -0.0532442120
   O   8   -0.2421372800
   C   9    0.2089728365
   C  10    0.0512830772
   N  11   -0.2323961492
   N  12   -0.1662138884
   C  13    0.1295206852
   C  14    0.1309809428
   C  15    0.1552736210
   C  16    0.3456522009
   O  17   -0.2447329731
   O  18   -0.4453328508
   C  19    0.0512819886
   C  20    0.2088956532


BOND ANGLES
  11    1   14  Nar  Car  Car    107.999
   2    1   11  Npl  Car  Nar    126.007
   2    1   14  Npl  Car  Car    125.994
   1    2    3  Car  Npl   N2    120.003
   2    3    4  Npl   N2   C2    119.999
   3    4    5   N2   C2   C2    119.999
   3    4    7   N2   C2   Cl    120.001
   5    4    7   C2   C2   Cl    120.001
   4    5    6   C2   C2   O3    119.999
   4    5    8   C2   C2   O2    120.001
   6    5    8   O3   C2   O2    120.001
   5    6    9   C2   O3   C3    119.995
   6    9   10   O3   C3   C3    119.992
   1   11   12  Car  Nar  Nar    108.003
   1   11   15  Car  Nar   C3    113.997
  12   11   15  Nar  Nar   C3    137.999
  11   12   13  Nar  Nar  Car    107.999
  12   13   14  Nar  Car  Car    107.996
   1   14   13  Car  Car  Car    108.003
  13   14   16  Car  Car   C2    125.832
   1   14   16  Car  Car   C2    126.165
  14   16   17  Car   C2   O2     59.836
  14   16   18  Car   C2   O3     60.165
  17   16   18   O2   C2   O3    120.001
  16   18   20   C2   O3   C3    116.992
  18   20   19   O3   C3   C3    119.990


TORSION ANGLES
  14    1   11   12      0.026
  14    1   11   15    179.974
   2    1   11   12    179.974
   2    1   11   15      0.026
   1   11   12   13      0.026
  15   11   12   13    179.974
  11   12   13   14      0.026
  12   13   14    1      0.026
  12   13   14   16    179.974
  13   14    1   11      0.026
  13   14    1    2    179.974
  16   14    1   11    179.974
  16   14    1    2      0.026
  13   14   16   17    179.974
  13   14   16   18      0.026
   1   14   16   17      0.026
   1   14   16   18    179.974
   3    2    1   11    179.974
   3    2    1   14      0.026
   4    3    2    1    179.974
   5    4    3    2    179.974
   7    4    3    2      0.026
   6    5    4    3    179.974
   6    5    4    7      0.026
   8    5    4    3      0.026
   8    5    4    7    179.974
   9    6    5    4    179.974
   9    6    5    8      0.026
   5    6    9   10    179.974
  14   16   18   20      0.026
  17   16   18   20      0.026
  16   18   20   19    179.974