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5-AMINO-4-CARBETHOXY-1-PHENYLPYRAZOLE
5-AMINO-4-CARBETHOXY-1-PHENYLPYRAZOLE
ID: BP-11874
CAS:16078-71-0
Supplier:BroadPharm

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SMILES:c1(c(cnn1c1ccccc1)C(=O)OCC)N	
FORMULA: C12H13N3O2
MASS: 231.2505
EXACT MASS: 231.1007767
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5990     0.0000 
   N   3    0.6025     0.9708     0.0000 
   N   4    0.9727     0.9718     0.5991     0.0000 
   C   5    0.9719     0.6010     0.9706     0.6007     0.0000 
   C   6    1.0672     0.5992     1.5520     1.5526     1.0691     0.0000 
   C   7    1.0722     1.5535     0.6010     1.0690     1.5533     2.1125 
   N   8    0.5998     1.0704     1.0699     1.5533     1.5543     1.3070 
   O   9    1.2257     1.0251     1.8130     1.9829     1.5970     0.6028 
   O  10    1.6165     1.0554     2.0176     1.8625     1.2803     0.6012 
   C  11    1.2548     1.8366     1.0398     1.6055     1.9994     2.3125 
   C  12    1.6064     1.9975     1.0375     1.2510     1.8350     2.5871 
   C  13    2.1064     1.5967     2.5675     2.4558     1.8788     1.0392 
   C  14    2.6446     2.0946     3.0556     2.8587     2.2602     1.5887 
   C  15    2.1090     2.5576     1.5869     1.8519     2.4328     3.1349 
   C  16    1.8522     2.4311     1.5863     2.1059     2.5568     2.9091 
   C  17    2.2074     2.7389     1.7995     2.2055     2.7393     3.2730 

              C   7      N   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   N   8    1.3056     0.0000 
   O   9    2.2867     1.1655     0.0000 
   O  10    2.6076     1.9077     1.0419     0.0000 
   C  11    0.6000     1.1936     2.3322     2.8713     0.0000 
   C  12    0.5975     1.9008     2.8321     3.0235     1.0378     0.0000 
   C  13    3.1432     2.2819     1.1999     0.5994     3.3481     3.5904 
   C  14    3.6468     2.8672     1.8013     1.0393     3.8974     4.0524 
   C  15    1.0375     2.2921     3.3232     3.5987     1.1985     0.6010 
   C  16    1.0378     1.7473     2.9053     3.4686     0.5975     1.2000 
   C  17    1.1985     2.2302     3.3546     3.7942     1.0375     1.0398 

              C  13      C  14      C  15      C  16      C  17
              -------------------------------------------------------
   C  13    0.0000 
   C  14    0.6013     0.0000 
   C  15    4.1544     4.6331     0.0000 
   C  16    3.9434     4.4947     1.0398     0.0000 
   C  17    4.3115     4.8328     0.6000     0.6010     0.0000 



ATOMIC CHARGES
   C   1    0.1788237368
   C   2    0.1311376525
   N   3   -0.2126473604
   N   4   -0.1620094586
   C   5    0.1299129715
   C   6    0.3456570783
   C   7    0.0843057197
   N   8   -0.1068802298
   O   9   -0.2447329066
   O  10   -0.4453328092
   C  11    0.0191988430
   C  12    0.0191988430
   C  13    0.2088956535
   C  14    0.0512819886
   C  15    0.0015459112
   C  16    0.0015459112
   C  17    0.0000984552


BOND ANGLES
   2    1    3  Car  Car  Nar    107.805
   2    1    8  Car  Car  Npl    126.478
   3    1    8  Nar  Car  Npl    125.717
   1    2    5  Car  Car  Car    108.162
   1    2    6  Car  Car   C2    125.907
   5    2    6  Car  Car   C2    125.931
   1    3    4  Car  Nar  Nar    108.101
   1    3    7  Car  Nar  Car    125.967
   4    3    7  Nar  Nar  Car    125.932
   3    4    5  Nar  Nar  Car    108.000
   2    5    4  Car  Car  Nar    107.932
   2    6    9  Car   C2   O2    117.048
   2    6   10  Car   C2   O3    123.105
   9    6   10   O2   C2   O3    119.847
   3    7   11  Nar  Car  Car    119.944
   3    7   12  Nar  Car  Car    119.917
  11    7   12  Car  Car  Car    120.140
   6   10   13   C2   O3   C3    119.896
   7   11   16  Car  Car  Car    120.140
   7   12   15  Car  Car  Car    119.917
  10   13   14   O3   C3   C3    119.898
  12   15   17  Car  Car  Car    119.944
  11   16   17  Car  Car  Car    119.917
  15   17   16  Car  Car  Car    119.944


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