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1-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetone
1-(4-bromo-3,5-dimethyl-1H-pyrazol-1-yl)acetone
ID: BP-11181
CAS:1004017-87-1
Supplier:BroadPharm

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SMILES:n1(nc(c(c1C)Br)C)CC(=O)C	
FORMULA: C8H11BrN2O
MASS: 231.0897
EXACT MASS: 230.0054750
INTERATOMIC DISTANCES

              N   1      N   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   N   2    1.2526     0.0000 
   C   3    1.2526     2.0250     0.0000 
   C   4    2.0239     2.0228     1.2491     0.0000 
   C   5    2.0239     1.2491     2.0228     1.2500     0.0000 
   C   6    1.2500     2.2305     2.2305     3.2359     3.2359     0.0000 
  Br   7    3.2363     3.2343     2.2270     1.2502     2.2268     4.4023 
   C   8    2.1634     2.6134     3.3467     4.1646     3.8270     1.2471 
   O   9    3.3061     3.8631     4.3925     5.3298     5.0704     2.1634 
   C  10    2.2277     3.2358     1.2491     2.2274     3.2344     2.7203 
   C  11    3.2346     2.2264     3.2313     2.2231     1.2478     4.4010 
   C  12    2.5014     2.2983     3.7493     4.2278     3.5295     2.1667 

             Br   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
  Br   7    0.0000 
   C   8    5.3946     0.0000 
   O   9    6.5342     1.2500     0.0000 
   C  10    2.7210     3.9628     4.7779     0.0000 
   C  11    2.7125     4.8204     6.0687     4.3963     0.0000 
   C  12    5.4736     1.2543     2.1676     4.6506     4.2656     0.0000 




ATOMIC CHARGES
   N   1   -0.2471646039
   N   2   -0.1730691579
   C   3    0.0637575393
   C   4    0.0629323227
   C   5    0.0862398260
   C   6    0.1909519384
  Br   7   -0.0464980144
   C   8    0.1755603458
   O   9   -0.2939404099
   C  10    0.0522859586
   C  11    0.0545026033
   C  12    0.0744416521


BOND ANGLES
   2    1    3  Nar  Nar  Car    107.861
   2    1    6  Nar  Nar   C3    126.069
   3    1    6  Car  Nar   C3    126.069
   1    2    5  Nar  Nar  Car    107.997
   1    3    4  Nar  Car  Car    107.997
   1    3   10  Nar  Car   C3    125.858
   4    3   10  Car  Car   C3    126.145
   3    4    7  Car  Car   Br    126.014
   3    4    5  Car  Car  Car    108.072
   5    4    7  Car  Car   Br    125.914
   2    5   11  Nar  Car   C3    126.166
   2    5    4  Nar  Car  Car    108.072
   4    5   11  Car  Car   C3    125.761
   1    6    8  Nar   C3   C2    120.077
   6    8    9   C3   C2   O2    120.077
   6    8   12   C3   C2   C3    120.037
   9    8   12   O2   C2   C3    119.887


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