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N,N'-Di-Boc-1H-pyrazole-1-carboxamidine
N,N'-Di-Boc-1H-pyrazole-1-carboxamidine ID: CHH11008
CAS:152120-54-2
Supplier:ChemiK Co.,Ltd.

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SMILES:n1(nccc1)/C(=N\C(=O)OC(C)(C)C)/NC(=O)OC(C)(C)C	
FORMULA: C14H22N4O4
MASS: 310.3489
EXACT MASS: 310.1641052
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    0.8938     0.0000 
   C   3    1.4462     0.8937     0.0000 
   C   4    1.4462     1.4462     0.8938     0.0000 
   C   5    0.8937     1.4461     1.4461     0.8937     0.0000 
   C   6    0.8937     1.5927     2.3127     2.3127     1.5927     0.0000 
   N   7    1.5480     2.3923     2.9778     2.7356     1.8667     0.8938 
   N   8    1.5480     1.8667     2.7356     2.9778     2.3923     0.8938 
   C   9    1.7875     2.6780     3.0213     2.5221     1.6415     1.5480 
   O  10    1.5480     2.3311     2.4231     1.7619     0.9781     1.7875 
   O  11    2.6812     3.5714     3.8786     3.3004     2.4574     2.3646 
   C  12    3.2224     4.0742     4.2073     3.4881     2.7650     3.0960 
   C  13    2.6519     3.4334     3.4382     2.6619     2.0314     2.7600 
   C  14    3.8957     4.6949     4.6857     3.8779     3.2937     3.8957 
   C  15    3.9158     4.7967     5.0179     4.3412     3.5723     3.6265 
   C  16    2.3646     2.7602     3.6245     3.8106     3.1396     1.5480 
   O  17    3.0960     3.3110     4.2034     4.5206     3.9293     2.3646 
   O  18    2.6812     3.2871     4.0811     4.0811     3.2871     1.7875 
   C  19    3.5750     4.1637     4.9705     4.9705     4.1637     2.6813 
   C  20    3.6850     4.4076     5.1287     4.9705     4.1040     2.8263 
   C  21    4.4687     5.0462     5.8612     5.8612     5.0462     3.5750 
   C  22    3.6850     4.1040     4.9705     5.1287     4.4076     2.8263 

              N   7      N   8      C   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   N   8    1.5480     0.0000 
   C   9    0.8938     2.3646     0.0000 
   O  10    1.5480     2.6812     0.8937     0.0000 
   O  11    1.5480     3.0960     0.8938     1.5480     0.0000 
   C  12    2.3646     3.8957     1.5480     1.7875     0.8938     0.0000 
   C  13    2.2376     3.6344     1.3460     1.1077     1.2640     0.8937 
   C  14    3.2224     4.7292     2.3646     2.3646     1.7875     0.8938 
   C  15    2.7882     4.3293     2.1398     2.6002     1.2640     0.8938 
   C  16    1.7875     0.8937     2.6812     3.2224     3.2224     4.0956 
   O  17    2.6812     1.5480     3.5750     4.0956     4.0956     4.9761 
   O  18    1.5480     1.5480     2.3646     3.0960     2.6812     3.5750 
   C  19    2.3647     2.3647     3.0961     3.8958     3.2225     4.0957 
   C  20    2.2376     2.7881     2.7600     3.6344     2.6519     3.4698 
   C  21    3.2224     3.2224     3.8958     4.7292     3.8957     4.7293 
   C  22    2.7882     2.2376     3.6265     4.3293     3.9159     4.8071 

              C  13      C  14      C  15      C  16      O  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.2639     0.0000 
   C  15    1.7875     1.2640     0.0000 
   C  16    4.0237     4.9761     4.3539     0.0000 
   O  17    4.9171     5.8607     5.1908     0.8938     0.0000 
   O  18    3.6850     4.4687     3.6850     0.8938     1.5480     0.0000 
   C  19    4.3540     4.9762     4.0237     1.5481     1.7875     0.8938 
   C  20    3.8757     4.3179     3.2644     2.1398     2.6001     1.2640 
   C  21    5.0924     5.5814     4.5164     2.3647     2.3646     1.7875 
   C  22    4.9489     5.6991     4.8293     1.3460     1.1076     1.2640 

              C  19      C  20      C  21      C  22
              --------------------------------------------
   C  19    0.0000 
   C  20    0.8937     0.0000 
   C  21    0.8937     1.2639     0.0000 
   C  22    0.8938     1.7875     1.2640     0.0000 



ATOMIC CHARGES
   N   1   -0.1009707625
   N   2   -0.1012063909
   C   3    0.1396646177
   C   4    0.0626534884
   C   5    0.1809554521
   C   6    0.4495026413
   N   7    0.0387426981
   N   8    0.0387426981
   C   9    0.5041984708
   O  10   -0.2059992666
   O  11   -0.4279412355
   C  12    0.1393160158
   C  13    0.0437945981
   C  14    0.0437945981
   C  15    0.0437945981
   C  16    0.5041984708
   O  17   -0.2059992666
   O  18   -0.4279412355
   C  19    0.1393160158
   C  20    0.0437945981
   C  21    0.0437945981
   C  22    0.0437945981


BOND ANGLES
   2    1    5  Nar  Nar  Car    107.992
   2    1    6  Nar  Nar   C2    126.002
   5    1    6  Car  Nar   C2    126.006
   1    2    3  Nar  Nar  Car    108.001
   2    3    4  Nar  Car  Car    108.001
   3    4    5  Car  Car  Car    107.995
   1    5    4  Nar  Car  Car    108.011
   7    6    8  Nam   C2  Nam    119.997
   1    6    7  Nar   C2  Nam    120.002
   1    6    8  Nar   C2  Nam    120.002
   6    7    9   C2  Nam   C2    119.997
   6    8   16   C2  Nam   C2    120.002
  10    9   11   O2   C2   O3    120.002
   7    9   10  Nam   C2   O2    120.002
   7    9   11  Nam   C2   O3    119.997
   9   11   12   C2   O3   C3    119.997
  11   12   13   O3   C3   C3     90.006
  11   12   14   O3   C3   C3    179.974
  11   12   15   O3   C3   C3     90.000
  13   12   14   C3   C3   C3     89.994
  13   12   15   C3   C3   C3    179.974
  14   12   15   C3   C3   C3     90.000
  17   16   18   O2   C2   O3    119.997
   8   16   17  Nam   C2   O2    120.002
   8   16   18  Nam   C2   O3    120.002
  16   18   19   C2   O3   C3    120.002
  18   19   20   O3   C3   C3     90.000
  18   19   21   O3   C3   C3    179.974
  18   19   22   O3   C3   C3     90.000
  20   19   21   C3   C3   C3     90.000
  20   19   22   C3   C3   C3    179.974
  21   19   22   C3   C3   C3     90.000


TORSION ANGLES
   5    1    2    3      0.026
   6    1    2    3    179.974
   1    2    3    4      0.026
   2    3    4    5      0.026
   3    4    5    1      0.026
   2    1    5    4      0.026
   6    1    5    4    179.974
   8    6    7    9    179.974
   1    6    7    9      0.026
   7    6    8   16      0.026
   1    6    8   16    179.974
   2    1    6    7    179.974
   2    1    6    8      0.026
   5    1    6    7      0.026
   5    1    6    8    179.974
  10    9   11   12      0.026
   7    9   11   12    179.974
   9   11   12   13      0.026
   9   11   12   14      0.026
   9   11   12   15    179.974
   6    7    9   10      0.026
   6    7    9   11    179.974
  17   16   18   19      0.026
   8   16   18   19    179.974
  16   18   19   20    179.974
  16   18   19   21    180.000
  16   18   19   22      0.026
   6    8   16   17    179.974
   6    8   16   18      0.026