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4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]quinoline
4-chloro-1,3-dimethyl-1H-pyrazolo[3,4-b]quinoline
ID: BP-12009
Supplier:BroadPharm

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SMILES:c12c(c(nn1C)C)c(c1c(n2)cccc1)Cl	
FORMULA: C12H10ClN3
MASS: 231.6809
EXACT MASS: 231.0563250
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   N   3    0.5996     0.9693     0.0000 
   N   4    0.9724     0.9724     0.5991     0.0000 
   N   5    0.6010     1.0398     1.0979     1.5654     0.0000 
   C   6    0.9727     0.6009     0.9708     0.6025     1.5409     0.0000 
   C   7    1.0398     0.6010     1.5380     1.5654     1.2000     1.0975 
   C   8    1.1985     1.0375     1.7890     1.9853     1.0378     1.6193 
   C   9    1.0375     1.1985     1.6188     1.9853     0.5975     1.7908 
  Cl  10    1.5878     1.0398     2.0063     1.8789     1.8000     1.3036 
   C  11    1.0551     1.5470     0.6033     1.0852     1.3303     1.5617 
   C  12    1.5501     1.0666     1.5484     1.0679     2.0885     0.5956 
   C  13    1.7995     1.5869     2.3889     2.5548     1.5863     2.1322 
   C  14    1.5869     1.7995     2.1324     2.5548     1.0375     2.3908 
   C  15    2.1639     2.0791     2.7633     3.0190     1.7995     2.6566 
   C  16    2.0791     2.1639     2.6563     3.0190     1.5869     2.7645 

              C   7      C   8      C   9     Cl  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5975     0.0000 
   C   9    1.0378     0.6000     0.0000 
  Cl  10    0.6000     1.0378     1.5865     0.0000 
   C  11    2.0808     2.2302     1.9220     2.5864     0.0000 
   C  12    1.3535     1.9440     2.2459     1.2833     2.1210     0.0000 
   C  13    1.0375     0.6010     1.0398     1.1985     2.8268     2.3567 
   C  14    1.5863     1.0398     0.6010     2.0776     2.3305     2.8432 
   C  15    1.5869     1.0416     1.2021     1.7995     3.1194     2.9320 
   C  16    1.7995     1.2021     1.0416     2.1629     2.9070     3.1403 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    1.2000     0.0000 
   C  15    0.6010     1.0398     0.0000 
   C  16    1.0398     0.6010     0.6000     0.0000 



ATOMIC CHARGES
   C   1    0.1613201105
   C   2    0.0613102576
   N   3   -0.2322734880
   N   4   -0.1722700476
   N   5   -0.2268014845
   C   6    0.0827272308
   C   7    0.0632107358
   C   8    0.0284138207
   C   9    0.0837514001
  Cl  10   -0.0820544099
   C  11    0.1554107158
   C  12    0.0540631324
   C  13    0.0023413952
   C  14    0.0191801116
   C  15    0.0001245176
   C  16    0.0015460019


BOND ANGLES
   2    1    3  Car  Car  Nar    107.800
   2    1    5  Car  Car  Nar    119.944
   3    1    5  Nar  Car  Nar    132.256
   1    2    6  Car  Car  Car    108.182
   1    2    7  Car  Car  Car    119.944
   6    2    7  Car  Car  Car    131.875
   1    3    4  Car  Nar  Nar    108.429
   1    3   11  Car  Nar   C3    122.599
   4    3   11  Nar  Nar   C3    128.972
   3    4    6  Nar  Nar  Car    107.778
   1    5    9  Car  Nar  Car    119.917
   2    6   12  Car  Car   C3    126.106
   2    6    4  Car  Car  Nar    107.811
   4    6   12  Nar  Car   C3    126.083
   2    7    8  Car  Car  Car    119.917
   2    7   10  Car  Car   Cl    119.944
   8    7   10  Car  Car   Cl    120.140
   7    8   13  Car  Car  Car    119.917
   7    8    9  Car  Car  Car    120.140
   9    8   13  Car  Car  Car    119.944
   5    9   14  Nar  Car  Car    119.917
   5    9    8  Nar  Car  Car    120.140
   8    9   14  Car  Car  Car    119.944
   8   13   15  Car  Car  Car    120.113
   9   14   16  Car  Car  Car    120.113
  13   15   16  Car  Car  Car    119.944
  14   16   15  Car  Car  Car    119.944


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