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4-CHLORO-1-METHYL-1H-PYRAZOLE-3-CARBALDEHYDE
4-CHLORO-1-METHYL-1H-PYRAZOLE-3-CARBALDEHYDE
ID: BP-11247
CAS:175204-81-6
Supplier:BroadPharm

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SMILES:c1(nn(cc1Cl)C)C=O	
FORMULA: C5H5ClN2O
MASS: 144.5590
EXACT MASS: 144.0090405
INTERATOMIC DISTANCES

              C   1      N   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    1.2491     0.0000 
   C   3    1.2500     2.0228     0.0000 
   N   4    2.0239     1.2526     2.0239     0.0000 
   C   5    2.0228     2.0250     1.2491     1.2526     0.0000 
   C   6    1.2502     2.2270     2.2268     3.2363     3.2343     0.0000 
  Cl   7    2.2305     3.2374     1.2526     3.2381     2.2277     2.7208 
   O   8    2.1659     3.3456     2.6108     4.1668     3.8257     1.2497 
   C   9    3.2359     2.2305     3.2359     1.2500     2.2305     4.4023 

             Cl   7      O   8      C   9
              ---------------------------------
  Cl   7    0.0000 
   O   8    2.4897     0.0000 
   C   9    4.4036     5.3966     0.0000 



ATOMIC CHARGES
   C   1    0.1549457423
   N   2   -0.1649201966
   C   3    0.0989079626
   N   4   -0.2464045306
   C   5    0.1081300847
   C   6    0.2558051582
  Cl   7   -0.0788910391
   O   8   -0.2813681201
   C   9    0.1537949385


BOND ANGLES
   2    1    3  Nar  Car  Car    108.072
   2    1    6  Nar  Car   C2    126.014
   3    1    6  Car  Car   C2    125.914
   1    2    4  Car  Nar  Nar    107.997
   1    3    5  Car  Car  Car    108.072
   1    3    7  Car  Car   Cl    126.069
   5    3    7  Car  Car   Cl    125.858
   2    4    9  Nar  Nar   C3    126.069
   2    4    5  Nar  Nar  Car    107.861
   5    4    9  Car  Nar   C3    126.069
   3    5    4  Car  Car  Nar    107.997
   1    6    8  Car   C2   O2    120.087


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