Sign In Join Free

Products Information

3-(1-(2-(dimethylamino)ethyl)-1H-pyrazol-4-yl)benzoic acid
3-(1-(2-(dimethylamino)ethyl)-1H-pyrazol-4-yl)benzoic acid
ID: BP-11981
Supplier:BroadPharm

Get a quote


SMILES:c1c(cc(cc1)C(=O)O)c1cn(nc1)CCN(C)C	
FORMULA: C14H17N3O2
MASS: 259.3037
EXACT MASS: 259.1320768
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0392     0.6000     0.0000 
   C   4    1.2000     1.0392     0.6000     0.0000 
   C   5    1.0392     1.2000     1.0392     0.6000     0.0000 
   C   6    0.6000     1.0392     1.2000     1.0392     0.6000     0.0000 
   C   7    1.0374     0.5979     1.0374     1.5854     1.7979     1.5854 
   C   8    1.2510     1.0673     1.6043     2.1058     2.2046     1.8508 
   N   9    1.8344     1.5505     1.9971     2.5561     2.7377     2.4311 
   N  10    1.9971     1.5505     1.8344     2.4311     2.7377     2.5562 
   C  11    1.6044     1.0674     1.2510     1.8509     2.2047     2.1059 
   C  12    2.4311     2.1423     2.5561     3.1304     3.3347     3.0292 
   C  13    2.7377     2.5561     3.0329     3.5810     3.7127     3.3347 
   N  14    3.3347     3.1304     3.5810     4.1435     4.3000     3.9326 
   C  15    3.7569     3.6175     4.1020     4.6471     4.7564     4.3454 
   C  16    3.6786     3.3904     3.7718     4.3583     4.5861     4.2779 
   C  17    1.7995     1.5861     1.0375     0.5996     1.0402     1.5879 
   O  18    1.5865     1.5849     1.1964     0.5964     0.6006     1.2006 
   O  19    1.5882     1.2005     0.6005     0.6010     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    0.6001     0.9709     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     1.9662     0.6000 
   N  14    2.5581     2.0974     1.5874     1.8717     2.4475     1.0392 
   C  15    3.0675     2.5582     2.1077     2.4513     3.0130     1.6061 
   C  16    2.7961     2.4281     1.8530     1.9583     2.5582     1.2532 
   C  17    2.0749     2.6346     3.0310     2.8176     2.2185     3.5790 
   O  18    2.1584     2.6463     3.1276     3.0258     2.4472     3.7099 
   O  19    1.5860     2.1748     2.5086     2.2461     1.6463     3.0328 

              C  13      N  14      C  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   N  14    0.6000     0.0000 
   C  15    1.0693     0.6001     0.0000 
   C  16    1.0692     0.6000     0.9709     0.0000 
   C  17    4.0686     4.6104     5.1378     4.7735     0.0000 
   O  18    4.1410     4.7127     5.2018     4.9450     0.5979     0.0000 
   O  19    3.5472     4.0703     4.6138     4.2043     0.5980     1.0356 

              O  19
              -----------
   O  19    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   -0.2479750475
   N  10   -0.1676175567
   C  11    0.1216244606
   C  12    0.1447663302
   C  13    0.0988358484
   N  14   -0.2686033668
   C  15    0.0897189038
   C  16    0.0897189038
   C  17    0.3877521661
   O  18   -0.2405521950
   O  19   -0.2405521950


BOND ANGLES
   2    1    6  Car  Car  Car    120.001
   1    2    7  Car  Car  Car    119.996
   3    2    7  Car  Car  Car    120.004
   1    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    119.999
   3    4   17  Car  Car  Cac    119.744
   5    4   17  Car  Car  Cac    120.256
   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    126.007
   2    7   11  Car  Car  Car    125.993
   8    7   11  Car  Car  Car    108.000
   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    108.005
   7   11   10  Car  Car  Nar    107.993
   9   12   13  Nar   C3   C3    119.999
  12   13   14   C3   C3   N3    119.999
  13   14   15   C3   N3   C3    125.997
  13   14   16   C3   N3   C3    126.009
  15   14   16   C3   N3   C3    107.994
   4   17   18  Car  Cac O.co2     59.744
   4   17   19  Car  Cac O.co2     60.247
  18   17   19 O.co2  Cac O.co2    119.991


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   17   18    179.974
   3    4   17   19      0.026
   5    4   17   18      0.026
   5    4   17   19    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
  16   14   13   12      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   17    179.974
   2    3    4    5      0.026
  17    4    5    6    179.974
   3    4    5    6      0.026