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4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole
4-(2-bromoethyl)-3,5-dimethyl-1H-pyrazole
ID: BP-11188
CAS:83467-28-1
Supplier:BroadPharm

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SMILES:n1[nH]c(c(c1C)CCBr)C	
FORMULA: C7H11BrN2
MASS: 203.0796
EXACT MASS: 202.0105604
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    2.0239     0.0000 
   N   3    1.2500     2.0239     0.0000 
   C   4    2.0252     1.2502     1.2531     0.0000 
   C   5    1.2531     1.2502     2.0252     2.0250     0.0000 
   C   6    3.2359     1.2500     3.2359     2.2268     2.2268     0.0000 
  Br   7    5.0711     3.3088     5.3325     4.3928     3.8590     2.1676 
   C   8    3.2344     2.2277     2.2274     1.2478     3.2353     2.7203 
   C   9    2.2274     2.2277     3.2344     3.2353     1.2478     2.7203 
   C  10    3.8280     2.1676     4.1681     3.3486     2.6094     1.2543 

             Br   7      C   8      C   9      C  10
              --------------------------------------------
  Br   7    0.0000 
   C   8    4.7836     0.0000 
   C   9    3.6487     4.4000     0.0000 
   C  10    1.2500     3.9697     2.4876     0.0000 



ATOMIC CHARGES
   N   1   -0.1529775983
   C   2    0.0092834288
   N   3   -0.1529775983
   C   4    0.0781167213
   C   5    0.0781167213
   C   6    0.0410918512
  Br   7   -0.0804157660
   C   8    0.0536984647
   C   9    0.0536984647
   C  10    0.0723653105


BOND ANGLES
   3    1    5  Nar  Nar  Car    108.013
   5    2    6  Car  Car   C3    125.914
   4    2    5  Car  Car  Car    108.172
   4    2    6  Car  Car   C3    125.914
   1    3    4  Nar  Nar  Car    108.013
   3    4    8  Nar  Car   C3    125.902
   2    4    3  Car  Car  Nar    107.901
   2    4    8  Car  Car   C3    126.197
   1    5    2  Nar  Car  Car    107.901
   2    5    9  Car  Car   C3    126.197
   1    5    9  Nar  Car   C3    125.902
   2    6   10  Car   C3   C3    119.887
   6   10    7   C3   C3   Br    119.887


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