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1-benzyl-1H-pyrazole-4-carboxylic acid
1-benzyl-1H-pyrazole-4-carboxylic acid
ID: BP-11209
CAS:401647-24-3
Supplier:BroadPharm

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SMILES:c1(cn(nc1)Cc1ccccc1)C(=O)O	
FORMULA: C11H10N2O2
MASS: 202.2093
EXACT MASS: 202.0742276
INTERATOMIC DISTANCES

              C   1      N   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   N   2    2.0193     0.0000 
   N   3    2.0256     1.2521     0.0000 
   C   4    1.2478     1.2442     2.0218     0.0000 
   C   5    1.2521     3.2344     3.2383     2.2316     0.0000 
   C   6    1.2543     2.0242     1.2528     2.0237     2.2294     0.0000 
   O   7    2.1276     3.7656     4.1245     2.5521     1.2513     3.3208 
   C   8    3.2361     1.2543     2.2294     2.2283     4.4056     3.2392 
   O   9    2.2006     4.2024     3.8833     3.3709     1.2469     2.6696 
   C  10    4.1630     2.1667     2.6084     3.3424     5.3956     3.8265 
   C  11    5.3286     3.3096     3.8588     4.3892     6.5360     5.0706 
   C  12    4.2239     2.5014     2.2917     3.7410     5.4713     3.5262 
   C  13    5.4236     3.7521     3.4331     4.9911     6.6607     4.6146 
   C  14    6.3265     4.3375     4.6331     5.4982     7.5641     5.8841 
   C  15    6.3667     4.5140     4.4625     5.7492     7.6183     5.6934 

              O   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    4.7566     0.0000 
   O   9    2.1653     5.4341     0.0000 
   C  10    5.8945     1.2471     6.3027     0.0000 
   C  11    6.9170     2.1625     7.4997     1.2507     0.0000 
   C  12    6.2044     2.1634     6.1750     1.2500     2.1654     0.0000 
   C  13    7.4394     3.3055     7.2841     2.1654     2.5000     1.2507 
   C  14    8.0477     3.3096     8.4408     2.1708     1.2543     2.5050 
   C  15    8.2774     3.7521     8.3458     2.5050     2.1676     2.1708 

              C  13      C  14      C  15
              ---------------------------------
   C  13    0.0000 
   C  14    2.1676     0.0000 
   C  15    1.2543     1.2500     0.0000 



ATOMIC CHARGES
   C   1    0.1192613305
   N   2   -0.2446829435
   N   3   -0.1671251413
   C   4    0.1036178510
   C   5    0.3908208442
   C   6    0.1282557671
   O   7   -0.2404395180
   C   8    0.1538385567
   O   9   -0.2404395180
   C  10    0.0021055564
   C  11   -0.0023358629
   C  12   -0.0023358629
   C  13   -0.0002612825
   C  14   -0.0002612825
   C  15   -0.0000184944


BOND ANGLES
   4    1    5  Car  Car  Cac    126.428
   4    1    6  Car  Car  Car    107.956
   5    1    6  Cac  Car  Car    125.616
   4    2    8  Car  Nar   C3    126.208
   3    2    4  Nar  Nar  Car    108.176
   3    2    8  Nar  Nar   C3    125.616
   2    3    6  Nar  Nar  Car    107.824
   1    4    2  Car  Car  Nar    108.252
   1    5    7  Car  Cac O.co2    116.399
   1    5    9  Car  Cac O.co2    123.437
   7    5    9 O.co2  Cac O.co2    120.163
   1    6    3  Car  Car  Nar    107.792
   2    8   10  Nar   C3  Car    120.037
   8   10   11   C3  Car  Car    119.941
   8   10   12   C3  Car  Car    120.077
  11   10   12  Car  Car  Car    119.982
  10   11   14  Car  Car  Car    120.131
  10   12   13  Car  Car  Car    119.982
  12   13   15  Car  Car  Car    120.131
  11   14   15  Car  Car  Car    119.887
  13   15   14  Car  Car  Car    119.887


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