Sign In Join Free

Products Information

3-phenyl-1H-pyrazole-4-carbaldehyde
3-phenyl-1H-pyrazole-4-carbaldehyde
ID: BP-11197
CAS:26033-20-5
Supplier:BroadPharm

Get a quote


SMILES:c1(c(n[nH]c1)c1ccccc1)C=O	
FORMULA: C10H8N2O
MASS: 172.1833
EXACT MASS: 172.0636629
INTERATOMIC DISTANCES

              C   1      C   2      N   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2526     0.0000 
   N   3    2.0250     1.2526     0.0000 
   N   4    2.0228     2.0239     1.2491     0.0000 
   C   5    1.2491     2.0239     2.0228     1.2500     0.0000 
   C   6    1.2491     2.2277     3.2358     3.2344     2.2274     0.0000 
   C   7    2.2305     1.2500     2.2305     3.2359     3.2359     2.7203 
   O   8    2.1303     3.3224     4.1262     3.7715     2.5526     1.2521 
   C   9    3.3519     2.1676     2.6136     3.8280     4.1681     3.9697 
   C  10    2.6135     2.1654     3.3493     4.1663     3.8275     2.4895 
   C  11    3.8631     3.3074     4.3945     5.3311     5.0708     3.6500 
   C  12    4.3965     3.3088     3.8632     5.0711     5.3325     4.7836 
   C  13    4.6003     3.7500     4.6003     5.7093     5.7093     4.6530 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    3.9616     0.0000 
   C   9    1.2543     5.2042     0.0000 
   C  10    1.2507     3.6997     2.1708     0.0000 
   C  11    2.1654     4.7991     2.5050     1.2500     0.0000 
   C  12    2.1676     6.0355     1.2500     2.5050     2.1708     0.0000 
   C  13    2.5000     5.8636     2.1676     2.1654     1.2507     1.2543 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.0824664758
   C   2    0.1075492784
   N   3   -0.1477966914
   N   4   -0.1462443215
   C   5    0.1269614342
   C   6    0.2373322027
   C   7    0.0195572866
   O   8   -0.2830361533
   C   9    0.0015552817
   C  10    0.0015552817
   C  11    0.0000493466
   C  12    0.0000493466
   C  13    0.0000012319


BOND ANGLES
   2    1    5  Car  Car  Car    107.997
   2    1    6  Car  Car   C2    125.858
   5    1    6  Car  Car   C2    126.145
   1    2    3  Car  Car  Nar    107.861
   1    2    7  Car  Car  Car    126.069
   3    2    7  Nar  Car  Car    126.069
   2    3    4  Car  Nar  Nar    107.997
   3    4    5  Nar  Nar  Car    108.072
   1    5    4  Car  Car  Nar    108.072
   1    6    8  Car   C2   O2    116.792
   2    7    9  Car  Car  Car    119.887
   2    7   10  Car  Car  Car    119.982
   9    7   10  Car  Car  Car    120.131
   7    9   12  Car  Car  Car    119.887
   7   10   11  Car  Car  Car    119.982
  10   11   13  Car  Car  Car    119.982
   9   12   13  Car  Car  Car    119.887
  11   13   12  Car  Car  Car    120.131


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