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3-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrazol-4-yl)benzoic acid
3-(1-(2-(pyrrolidin-1-yl)ethyl)-1H-pyrazol-4-yl)benzoic acid
ID: BP-11957
Supplier:BroadPharm

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SMILES:c1c(cc(cc1)C(=O)O)c1cn(nc1)CCN1CCCC1	
FORMULA: C16H19N3O2
MASS: 285.3410
EXACT MASS: 285.1477269
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5999     0.0000 
   C   3    1.0391     0.6000     0.0000 
   C   4    1.1999     1.0392     0.6000     0.0000 
   C   5    1.0392     1.1999     1.0391     0.5999     0.0000 
   C   6    0.6000     1.0391     1.1999     1.0391     0.6000     0.0000 
   C   7    1.0374     0.5980     1.0375     1.5855     1.7979     1.5855 
   C   8    1.2511     1.0674     1.6044     2.1059     2.2047     1.8509 
   N   9    1.8345     1.5506     1.9972     2.5563     2.7378     2.4312 
   N  10    1.9972     1.5506     1.8345     2.4312     2.7377     2.5562 
   C  11    1.6043     1.0674     1.2511     1.8510     2.2047     2.1059 
   C  12    2.4312     2.1424     2.5563     3.1305     3.3348     3.0292 
   C  13    2.7378     2.5563     3.0330     3.5811     3.7128     3.3348 
   N  14    3.3348     3.1305     3.5811     4.1436     4.3001     3.9327 
   C  15    3.7569     3.6175     4.1020     4.6471     4.7564     4.3454 
   C  16    4.2867     4.1004     4.5501     5.1144     5.2649     4.8815 
   C  17    4.2445     3.9786     4.3699     4.9548     5.1707     4.8445 
   C  18    3.6786     3.3905     3.7718     4.3584     4.5861     4.2779 
   C  19    1.7994     1.5860     1.0374     0.5995     1.0401     1.5878 
   O  20    1.5864     1.5848     1.1963     0.5963     0.6005     1.2005 
   O  21    1.5882     1.2005     0.6005     0.6011     1.2010     1.5884 

              C   7      C   8      N   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.6000     0.0000 
   N   9    0.9708     0.6000     0.0000 
   N  10    0.9708     0.9708     0.6000     0.0000 
   C  11    0.6000     0.9708     0.9708     0.6000     0.0000 
   C  12    1.5526     1.1852     0.6000     0.8485     1.4097     0.0000 
   C  13    1.9990     1.5081     1.0392     1.4365     1.9661     0.6000 
   N  14    2.5581     2.0974     1.5874     1.8717     2.4475     1.0392 
   C  15    3.0674     2.5581     2.1076     2.4512     3.0129     1.6060 
   C  16    3.5289     3.0603     2.5581     2.8085     3.3970     1.9990 
   C  17    3.3867     2.9941     2.4332     2.5581     3.1581     1.8364 
   C  18    2.7960     2.4280     1.8529     1.9582     2.5581     1.2531 
   C  19    2.0749     2.6346     3.0310     2.8176     2.2185     3.5790 
   O  20    2.1585     2.6464     3.1277     3.0258     2.4472     3.7099 
   O  21    1.5861     2.1749     2.5087     2.2462     1.6464     3.0329 

              C  13      N  14      C  15      C  16      C  17      C  18
              ------------------------------------------------------------------
   C  13    0.0000 
   N  14    0.6000     0.0000 
   C  15    1.0692     0.6000     0.0000 
   C  16    1.5525     0.9708     0.6000     0.0000 
   C  17    1.5525     0.9708     0.9708     0.6000     0.0000 
   C  18    1.0692     0.6000     0.9709     0.9708     0.6000     0.0000 
   C  19    4.0686     4.6104     5.1377     5.5771     5.3733     4.7734 
   O  20    4.1411     4.7127     5.2017     5.6832     5.5397     4.9450 
   O  21    3.5473     4.0704     4.6138     5.0312     4.8042     4.2043 

              C  19      O  20      O  21
              ---------------------------------
   C  19    0.0000 
   O  20    0.5979     0.0000 
   O  21    0.5979     1.0356     0.0000 



ATOMIC CHARGES
   C   1    0.0001033178
   C   2    0.0032540335
   C   3    0.0066744347
   C   4    0.0797738692
   C   5    0.0065764126
   C   6    0.0002119819
   C   7    0.0396373173
   C   8    0.0966523813
   N   9   -0.2479750514
   N  10   -0.1676175567
   C  11    0.1216244606
   C  12    0.1447654346
   C  13    0.0987677715
   N  14   -0.2710009899
   C  15    0.0721968922
   C  16    0.0187553113
   C  17    0.0187553113
   C  18    0.0721968922
   C  19    0.3877521661
   O  20   -0.2405521950
   O  21   -0.2405521950


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    7  Car  Car  Car    119.999
   3    2    7  Car  Car  Car    120.000
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4   19  Car  Car  Cac    119.739
   5    4   19  Car  Car  Cac    120.261
   3    4    5  Car  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   1    6    5  Car  Car  Car    119.999
   2    7    8  Car  Car  Car    126.003
   2    7   11  Car  Car  Car    125.998
   8    7   11  Car  Car  Car    107.999
   7    8    9  Car  Car  Nar    108.003
   8    9   10  Car  Nar  Nar    107.999
   8    9   12  Car  Nar   C3    162.001
  10    9   12  Nar  Nar   C3     90.000
   9   10   11  Nar  Nar  Car    107.996
   7   11   10  Car  Car  Nar    108.003
   9   12   13  Nar   C3   C3    119.999
  12   13   14   C3   C3   N3    119.999
  13   14   15   C3   N3   C3    125.993
  13   14   18   C3   N3   C3    125.999
  15   14   18   C3   N3   C3    108.008
  14   15   16   N3   C3   C3    107.995
  15   16   17   C3   C3   C3    107.999
  16   17   18   C3   C3   C3    108.005
  14   18   17   N3   C3   C3    107.994
   4   19   20  Car  Cac O.co2     59.739
   4   19   21  Car  Cac O.co2     60.265
  20   19   21 O.co2  Cac O.co2    120.004


TORSION ANGLES
   4    5    6    1      0.026
   5    6    1    2      0.026
   1    2    7    8      0.026
   1    2    7   11    179.974
   3    2    7    8    179.974
   3    2    7   11      0.026
   3    4   19   20    179.974
   3    4   19   21      0.026
   5    4   19   20      0.026
   5    4   19   21    179.974
   2    7    8    9    179.974
  11    7    8    9      0.026
   7    8    9   10      0.026
   7    8    9   12    179.974
   8    9   10   11      0.026
  12    9   10   11    179.974
   9   10   11    7      0.026
  10   11    7    2    179.974
  10   11    7    8      0.026
  13   12    9    8      0.026
  13   12    9   10    179.974
  14   13   12    9    179.974
  15   14   13   12    179.974
  18   14   13   12      0.026
  13   14   15   16    179.974
  18   14   15   16      0.026
  14   15   16   17      0.026
  15   16   17   18      0.026
  16   17   18   14      0.026
  17   18   14   13    179.974
  17   18   14   15      0.026
   6    1    2    7    179.974
   6    1    2    3      0.026
   7    2    3    4    179.974
   1    2    3    4      0.026
   2    3    4   19    179.974
   2    3    4    5      0.026
  19    4    5    6    179.974
   3    4    5    6      0.026