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1-PHENYL-5-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBONYL CHLORIDE
1-PHENYL-5-(TRIFLUOROMETHYL)PYRAZOLE-4-CARBONYL CHLORIDE
ID: BP-11224
CAS:175137-14-1
Supplier:BroadPharm

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SMILES:c1(c(cnn1c1ccccc1)C(=O)Cl)C(F)(F)F	
FORMULA: C11H6ClF3N2O
MASS: 274.6263
EXACT MASS: 274.0120752
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4042     0.0000 
   N   3    1.3984     2.3367     0.0000 
   N   4    2.2851     2.3545     1.4602     0.0000 
   C   5    1.4434     2.5080     2.5042     3.6822     0.0000 
   C   6    2.2991     1.4801     2.3540     1.4470     3.6977     0.0000 
   C   7    2.5268     1.4234     3.7069     3.7417     3.0506     2.6058 
   C   8    2.5111     3.6992     1.4170     2.5822     3.0346     3.7339 
   O   9    3.7911     2.4615     4.7799     4.4290     4.4640     3.0387 
   F  10    2.0641     2.2603     3.4449     4.2375     1.4504     3.7248 
   F  11    1.9759     3.3641     2.1777     3.6213     1.4037     4.1576 
   F  12    2.8475     3.8114     3.7986     5.0639     1.4041     5.0845 
  Cl  13    2.9458     2.4503     4.3262     4.7667     2.7429     3.8654 
   C  14    2.9589     4.3441     2.4561     3.8457     2.7637     4.7782 
   C  15    3.8054     4.7940     2.4781     3.0215     4.4854     4.4239 
   C  16    4.4001     5.7800     3.7709     5.0511     4.1047     6.1240 
   C  17    5.0294     6.1509     3.8144     4.4942     5.4248     5.8861 
   C  18    5.2625     6.5543     4.3082     5.3216     5.2710     6.5958 

              C   7      C   8      O   9      F  10      F  11      F  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    5.0051     0.0000 
   O   9    1.4176     6.1593     0.0000 
   F  10    2.0538     4.3171     3.4260     0.0000 
   F  11    4.2590     2.0000     5.6312     2.8540     0.0000 
   F  12    4.0283     3.9938     5.4262     2.0125     2.0106     0.0000 
  Cl  13    1.4280     5.4049     2.4819     1.3203     4.1356     3.2383 
   C  14    5.4365     1.4147     6.7469     4.2089     1.3700     3.2343 
   C  15    6.1828     1.4560     7.1961     5.7273     3.4220     5.4301 
   C  16    6.8748     2.4702     8.1890     5.5535     2.7066     4.2744 
   C  17    7.5009     2.5203     8.5886     6.7884     4.1480     6.1063 
   C  18    7.7891     2.8912     9.0135     6.7124     3.8780     5.6303 

             Cl  13      C  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
  Cl  13    0.0000 
   C  14    5.4673     0.0000 
   C  15    6.7481     2.4922     0.0000 
   C  16    6.8421     1.4421     2.8677     0.0000 
   C  17    7.9178     2.8821     1.4738     2.4636     0.0000 
   C  18    7.9526     2.5087     2.5115     1.4337     1.4209     0.0000 




ATOMIC CHARGES
   C   1    0.1595460179
   C   2    0.0926940449
   N   3   -0.2254730249
   N   4   -0.1634225756
   C   5    0.4350661581
   C   6    0.1260227988
   C   7    0.2565426639
   C   8    0.0827429847
   O   9   -0.2738403788
   F  10   -0.1643976879
   F  11   -0.1643976879
   F  12   -0.1643976879
  Cl  13   -0.0381551899
   C  14    0.0191404240
   C  15    0.0191404240
   C  16    0.0015451339
   C  17    0.0015451339
   C  18    0.0000984489


BOND ANGLES
   2    1    3  Car  Car  Nar    112.973
   2    1    5  Car  Car   C3    123.459
   3    1    5  Nar  Car   C3    123.568
   1    2    6  Car  Car  Car    105.680
   1    2    7  Car  Car   C2    126.668
   6    2    7  Car  Car   C2    127.653
   1    3    4  Car  Nar  Nar    106.120
   1    3    8  Car  Nar  Car    126.233
   4    3    8  Nar  Nar  Car    127.647
   3    4    6  Nar  Nar  Car    108.133
   1    5   10  Car   C3    F     91.007
   1    5   11  Car   C3    F     87.881
   1    5   12  Car   C3    F    179.344
  10    5   11    F   C3    F    178.888
  10    5   12    F   C3    F     89.649
  11    5   12    F   C3    F     91.463
   2    6    4  Car  Car  Nar    107.094
   2    7    9  Car   C2   O2    120.086
   2    7   13  Car   C2   Cl    118.486
   9    7   13   O2   C2   Cl    121.428
   3    8   14  Nar  Car  Car    120.308
   3    8   15  Nar  Car  Car    119.205
  14    8   15  Car  Car  Car    120.487
   8   14   16  Car  Car  Car    119.694
   8   15   17  Car  Car  Car    118.685
  14   16   18  Car  Car  Car    121.465
  15   17   18  Car  Car  Car    120.358
  16   18   17  Car  Car  Car    119.311


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
   8    3    1    2    179.974
   8    3    1    5      0.026
   6    4    3    1      0.026
   6    4    3    8    179.974
  10    5    1    2      0.026
  10    5    1    3    179.974
  11    5    1    2    179.974
  11    5    1    3      0.026
  12    5    1    2    179.974
  12    5    1    3      0.026
   4    6    2    1      0.026
   4    6    2    7    179.974
   9    7    2    1    179.974
   9    7    2    6      0.026
  13    7    2    1      0.026
  13    7    2    6    179.974
  14    8    3    1      0.026
  14    8    3    4    179.974
  15    8    3    1    179.974
  15    8    3    4      0.026
  16   14    8    3    179.974
  16   14    8   15      0.026
  17   15    8    3    179.974
  17   15    8   14      0.026
  18   16   14    8      0.026
  18   17   15    8      0.026
  16   18   17   15      0.026
   3    4    6    2      0.026
  14   16   18   17      0.026