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5-tert-butyl 3-ethyl 6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-3,5(4H)-dicarboxylate
5-tert-butyl 3-ethyl 6,7-dihydro-1H-pyrazolo[4,3-c]pyridine-3,5(4H)-dicarboxylate
ID: BP-11278
CAS:518990-23-3
Supplier:BroadPharm

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SMILES:C1CN(Cc2c1[nH]nc2C(=O)OCC)C(=O)OC(C)(C)C	
FORMULA: C14H21N3O4
MASS: 295.3342
EXACT MASS: 295.1532062
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.5384     1.7912     1.6205     1.0963     0.6000     0.9708 
   N   8    1.5627     1.9853     1.9853     1.5627     0.9708     0.9708 
   N   9    1.0963     1.6205     1.7913     1.5384     0.9708     0.6000 
   C  10    2.0885     2.2482     1.9467     1.3535     1.0674     1.5506 
   O  11    2.5733     2.8014     2.5365     1.9478     1.6025     1.9955 
   C  12    3.1127     3.2811     2.9444     2.3444     2.1023     2.5527 
   O  13    2.2735     2.2757     1.8387     1.2540     1.2500     1.8332 
   C  14    3.6086     3.8251     3.5194     2.9207     2.6307     3.0276 
   O  15    2.0749     1.5839     1.0356     1.1969     1.7969     2.1599 
   C  16    2.1592     1.7958     1.1958     1.0356     1.5843     2.0748 
   C  17    2.7388     2.3329     1.7395     1.6335     2.1742     2.6728 
   C  18    1.5934     1.3125     0.7410     0.4377     1.0039     1.4770 
   C  19    2.3949     2.1579     1.5820     1.1949     1.5832     2.1588 
   C  20    1.5855     1.0374     0.5979     1.0374     1.5855     1.7979 
   O  21    1.7969     1.1969     1.0356     1.5839     2.0749     2.1599 

              C   7      N   8      N   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    0.6000     0.0000 
   N   9    0.9708     0.6000     0.0000 
   C  10    0.5980     1.0673     1.5505     0.0000 
   O  11    1.0357     1.2500     1.8332     0.5979     0.0000 
   C  12    1.5820     1.8477     2.4278     1.0356     0.5979     0.0000 
   O  13    1.0356     1.6024     1.9954     0.5979     1.0356     1.1959 
   C  14    2.0713     2.2158     2.8148     1.5819     1.0356     0.5979 
   O  15    2.2435     2.7540     2.7124     2.3169     2.8974     3.1308 
   C  16    1.9007     2.4676     2.5528     1.8482     2.4006     2.5765 
   C  17    2.4452     3.0280     3.1446     2.3030     2.8056     2.8756 
   C  18    1.4004     1.9298     1.9647     1.4976     2.0902     2.3922 
   C  19    1.7051     2.3041     2.5283     1.4762     1.9611     2.0470 
   C  20    2.1307     2.5516     2.3881     2.3568     2.9547     3.2889 
   O  21    2.6520     3.0132     2.7597     2.9291     3.5263     3.8798 

              O  13      C  14      O  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   O  13    0.0000 
   C  14    1.7938     0.0000 
   O  15    1.9360     3.7284     0.0000 
   C  16    1.3945     3.1714     0.5979     0.0000 
   C  17    1.7701     3.4509     0.8456     0.5979     0.0000 
   C  18    1.2128     2.9868     0.8456     0.5979     1.1958     0.0000 
   C  19    0.9255     2.6324     1.1959     0.5980     0.8455     0.8456 
   C  20    2.1133     3.8814     0.5979     1.0356     1.4315     0.9005 
   O  21    2.7096     4.4700     1.0356     1.5819     1.8653     1.4970 

              C  19      C  20      O  21
              ---------------------------------
   C  19    0.0000 
   C  20    1.5820     0.0000 
   O  21    2.1559     0.5979     0.0000 



ATOMIC CHARGES
   C   1    0.0690182103
   C   2    0.1033996896
   N   3   -0.2414203475
   C   4    0.1264460475
   C   5    0.0389525262
   C   6    0.0815759855
   C   7    0.1768981106
   N   8   -0.1419309767
   N   9   -0.1523585501
   C  10    0.3606963510
   O  11   -0.4443597759
   C  12    0.2089444595
   O  13   -0.2431311937
   C  14    0.0512826844
   O  15   -0.4417826942
   C  16    0.1378300021
   C  17    0.0437415191
   C  18    0.0437415191
   C  19    0.0437415191
   C  20    0.4049032791
   O  21   -0.2261883650


BOND ANGLES
   2    1    6   C3   C3  Car    120.001
   1    2    3   C3   C3  Nam    120.001
   4    3   20   C3  Nam   C2    120.001
   2    3    4   C3  Nam   C3    119.999
   2    3   20   C3  Nam   C2    120.001
   3    4    5  Nam   C3  Car    120.001
   4    5    6   C3  Car  Car    120.001
   4    5    7   C3  Car  Car    132.001
   6    5    7  Car  Car  Car    107.999
   1    6    5   C3  Car  Car    119.999
   5    6    9  Car  Car  Nar    107.996
   1    6    9   C3  Car  Nar    132.005
   5    7    8  Car  Car  Nar    108.003
   5    7   10  Car  Car   C2    126.002
   8    7   10  Nar  Car   C2    125.995
   7    8    9  Car  Nar  Nar    107.999
   6    9    8  Car  Nar  Nar    108.003
   7   10   11  Car   C2   O3    120.006
   7   10   13  Car   C2   O2    119.990
  11   10   13   O3   C2   O2    120.004
  10   11   12   C2   O3   C3    120.004
  11   12   14   O3   C3   C3    120.004
  16   15   20   C3   O3   C2    119.992
  15   16   17   O3   C3   C3     90.000
  15   16   18   O3   C3   C3     90.008
  15   16   19   O3   C3   C3    179.974
  17   16   18   C3   C3   C3    179.974
  17   16   19   C3   C3   C3     89.987
  18   16   19   C3   C3   C3     90.005
   3   20   21  Nam   C2   O2    120.004
   3   20   15  Nam   C2   O3    120.004
  15   20   21   O3   C2   O2    119.992


TORSION ANGLES
  20    3    4    5    179.974
   2    3    4    5      0.026
   3    4    5    6      0.026
   3    4    5    7    179.974
   4    5    6    1      0.026
   4    5    6    9    179.974
   7    5    6    1    179.974
   7    5    6    9      0.026
   5    6    1    2      0.026
   9    6    1    2    179.974
   4    5    7    8    179.974
   4    5    7   10      0.026
   6    5    7    8      0.026
   6    5    7   10    179.974
   5    7    8    9      0.026
  10    7    8    9    179.974
   7    8    9    6      0.026
   8    9    6    5      0.026
   8    9    6    1    179.974
   5    7   10   11    179.974
   5    7   10   13      0.026
   8    7   10   11      0.026
   8    7   10   13    179.974
   7   10   11   12    179.974
  13   10   11   12      0.026
  10   11   12   14    179.974
   4    3   20   21    179.974
   4    3   20   15      0.026
   2    3   20   21      0.026
   2    3   20   15    179.974
   6    1    2    3      0.026
   1    2    3    4      0.026
   1    2    3   20    179.974
  20   15   16   17    179.974
  20   15   16   18      0.026
  20   15   16   19    179.974
  16   15   20    3      0.026
  16   15   20   21    179.974