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1-(3-(4-methoxybenzylcarbamoyl)-1H-pyrazol-4-yl)urea
1-(3-(4-methoxybenzylcarbamoyl)-1H-pyrazol-4-yl)urea
ID: BP-11756
Supplier:BroadPharm

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SMILES:n1c(c(c[nH]1)NC(=O)N)C(=O)NCc1ccc(cc1)OC	
FORMULA: C13H15N5O3
MASS: 289.2899
EXACT MASS: 289.1174894
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    0.9709     0.6000     0.0000 
   C   4    0.9708     0.9709     0.6000     0.0000 
   N   5    0.6000     0.9709     0.9709     0.6000     0.0000 
   C   6    1.1087     0.6000     1.0232     1.5299     1.5663     0.0000 
   N   7    1.3277     1.0392     1.5767     2.0094     1.8949     0.6000 
   C   8    1.9266     1.5874     2.0622     2.5526     2.4862     1.0392 
   O   9    1.6243     1.0374     1.1714     1.7657     1.9749     0.5979 
   C  10    2.3077     2.0784     2.6023     3.0484     2.8981     1.5874 
   C  11    2.2339     2.1633     2.7430     3.0970     2.8330     1.8000 
   C  12    2.7720     2.7495     3.3351     3.6673     3.3650     2.4000 
   C  13    3.2730     3.1749     3.7376     4.1239     3.8722     2.7495 
   C  14    3.3239     3.1177     3.6356     4.0875     3.9201     2.6153 
   C  15    2.8904     2.6153     3.1014     3.5848     3.4741     2.0784 
   O  16    3.8042     3.7450     4.3164     4.6824     4.3994     3.3386 
   C  17    4.3087     4.1964     4.7479     5.1522     4.9078     3.7435 
   N  18    1.5688     1.1203     0.6000     1.0064     1.5204     1.3250 
   C  19    1.9662     1.6309     1.0392     1.1444     1.7411     1.9156 
   N  20    2.5426     2.1529     1.5874     1.7443     2.3411     2.3363 
   O  21    1.9369     1.7795     1.1990     0.9766     1.5439     2.2067 

              N   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    0.6000     0.0000 
   O   9    1.0375     1.1990     0.0000 
   C  10    1.0392     0.6000     1.7990     0.0000 
   C  11    1.2000     1.0392     2.1619     0.6000     0.0000 
   C  12    1.8000     1.5874     2.7482     1.0392     0.6000     0.0000 
   C  13    2.1633     1.8000     2.9990     1.2000     1.0392     0.6000 
   C  14    2.0784     1.5874     2.7489     1.0392     1.2000     1.0392 
   C  15    1.5874     1.0392     2.1628     0.6000     1.0392     1.2000 
   O  16    2.7475     2.3979     3.5969     1.7979     1.5855     1.0374 
   C  17    3.1714     2.7462     3.9304     2.1599     2.0749     1.5839 
   N  18    1.9246     2.2988     1.1782     2.8832     3.1242     3.7240 
   C  19    2.5126     2.8988     1.7653     3.4823     3.7095     4.3086 
   N  20    2.9345     3.2426     2.0523     3.8402     4.1324     4.7317 
   O  21    2.7747     3.2375     2.1958     3.7935     3.9392     4.5285 

              C  13      C  14      C  15      O  16      C  17      N  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.6000     0.0000 
   C  15    1.0392     0.6000     0.0000 
   O  16    0.5979     1.0374     1.5855     0.0000 
   C  17    1.0356     1.1969     1.7969     0.5979     0.0000 
   N  18    4.0656     3.8835     3.3126     4.6581     5.0422     0.0000 
   C  19    4.6619     4.4833     3.9110     5.2531     5.6416     0.5999 
   N  20    5.0371     4.8003     4.2108     5.6340     5.9824     1.0392 
   O  21    4.9366     4.8211     4.2724     5.5151     5.9447     1.0374 

              C  19      N  20      O  21
              ---------------------------------
   C  19    0.0000 
   N  20    0.6001     0.0000 
   O  21    0.5979     1.0374     0.0000 



ATOMIC CHARGES
   N   1   -0.1418225492
   C   2    0.1744316943
   C   3    0.1197547209
   C   4    0.1404396640
   N   5   -0.1447899122
   C   6    0.2859537978
   N   7   -0.1954224456
   C   8    0.1418508723
   O   9   -0.2665873240
   C  10   -0.0003517667
   C  11    0.0005585919
   C  12    0.0366320642
   C  13    0.1387152907
   C  14    0.0366320642
   C  15    0.0005585919
   O  16   -0.4714272063
   C  17    0.2524665693
   N  18   -0.1562288344
   C  19    0.3632778071
   N  20   -0.0675787949
   O  21   -0.2470628951


BOND ANGLES
   2    1    5  Car  Nar  Nar    108.002
   1    2    3  Nar  Car  Car    107.999
   1    2    6  Nar  Car   C2    135.000
   3    2    6  Car  Car   C2    117.001
   2    3    4  Car  Car  Car    107.997
   2    3   18  Car  Car  Nam    138.006
   4    3   18  Car  Car  Nam    113.997
   3    4    5  Car  Car  Nar    108.003
   1    5    4  Nar  Nar  Car    107.999
   2    6    7  Car   C2  Nam    120.001
   2    6    9  Car   C2   O2    119.995
   7    6    9  Nam   C2   O2    120.004
   6    7    8   C2  Nam   C3    120.001
   7    8   10  Nam   C3  Car    120.001
   8   10   11   C3  Car  Car    120.001
   8   10   15   C3  Car  Car    120.001
  11   10   15  Car  Car  Car    119.999
  10   11   12  Car  Car  Car    120.001
  11   12   13  Car  Car  Car    120.001
  12   13   14  Car  Car  Car    119.999
  12   13   16  Car  Car   O3    120.001
  14   13   16  Car  Car   O3    120.001
  13   14   15  Car  Car  Car    120.001
  10   15   14  Car  Car  Car    120.001
  13   16   17  Car   O3   C3    120.004
   3   18   19  Car  Nam   C2    120.005
  18   19   20  Nam   C2  Nam    119.998
  18   19   21  Nam   C2   O2    120.008
  20   19   21  Nam   C2   O2    119.995


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