
 MLS000861141

 40 43  0  0  0  0  0  0  0  0999 V2000
   -0.5572    1.3193    0.0111 C   0  0  0  0  0
   -1.3946    0.0685   -0.2698 C   0  0  0  0  0
   -0.4809   -0.9963    0.1588 N   0  0  0  0  0
    0.8263   -0.5906    0.1672 N   0  0  0  0  0
    0.8151    0.7013    0.0288 C   0  0  0  0  0
    2.0478    1.5177   -0.0739 C   0  0  0  0  0
    1.9960    2.9155   -0.1513 C   0  0  0  0  0
    3.1753    3.6574   -0.2850 C   0  0  0  0  0
    4.4101    2.9969   -0.3360 C   0  0  0  0  0
    4.4724    1.6010   -0.2486 C   0  0  0  0  0
    3.2892    0.8666   -0.1181 C   0  0  0  0  0
    5.6466    3.7753   -0.4874 N   0  0  0  0  0
    6.7188    3.1562   -0.5122 O   0  0  0  0  0
    5.5418    5.0069   -0.5835 O   0  0  0  0  0
   -0.8188   -2.3440    0.2805 C   0  0  0  0  0
   -2.1291   -2.8129    0.0894 C   0  0  0  0  0
   -2.4525   -4.1691    0.2225 C   0  0  0  0  0
   -1.4686   -5.0921    0.5604 C   0  0  0  0  0
   -0.1642   -4.6571    0.7640 C   0  0  0  0  0
    0.1511   -3.3012    0.6248 C   0  0  0  0  0
   -1.7966    0.0487   -1.7152 C   0  0  0  0  0
   -1.2329   -0.4908   -2.8546 C   0  0  0  0  0
   -2.0827   -0.1363   -3.9276 C   0  0  0  0  0
   -3.1104    0.5936   -3.3781 C   0  0  0  0  0
   -2.9448    0.7158   -2.0357 O   0  0  0  0  0
   -0.7656    1.7186    1.0097 H   0  0  0  0  0
   -0.6662    2.1057   -0.7395 H   0  0  0  0  0
   -2.2937    0.0889    0.3589 H   0  0  0  0  0
    1.0524    3.4524   -0.1133 H   0  0  0  0  0
    3.1129    4.7424   -0.3508 H   0  0  0  0  0
    5.4226    1.0713   -0.2849 H   0  0  0  0  0
    3.3421   -0.2201   -0.0579 H   0  0  0  0  0
   -2.9332   -2.1321   -0.1754 H   0  0  0  0  0
   -3.4753   -4.4994    0.0604 H   0  0  0  0  0
   -1.7178   -6.1439    0.6659 H   0  0  0  0  0
    0.6127   -5.3667    1.0335 H   0  0  0  0  0
    1.1778   -2.9860    0.7944 H   0  0  0  0  0
   -0.3192   -1.0693   -2.8905 H   0  0  0  0  0
   -1.9628   -0.3837   -4.9727 H   0  0  0  0  0
   -3.9900    1.0721   -3.7861 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 31  1  0  0  0
 11 32  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 33  1  0  0  0
 17 18  2  0  0  0
 17 34  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 19 20  2  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 38  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 25  1  0  0  0
 24 40  1  0  0  0
M  CHG  2  12   1  14  -1
M  END

>  <Chemical Name>
MLS000861141

>  <PubChem CID>
564008

>  <Formula>
C19H15N3O3

>  <Molecular Weight>
333.347000

>  <IUPAC Name>
3-(furan-2-yl)-5-(4-nitrophenyl)-2-phenyl-3,4-dihydropyrazole

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C(N(N=C1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3)C4=CC=CO4

>  <Isomeric SMILES>
C1C(N(N=C1C2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3)C4=CC=CO4

>  <InChI Std. ID>
InChI=1S/C19H15N3O3/c23-22(24)16-10-8-14(9-11-16)17-13-18(19-7-4-12-25-19)21(20-17)15-5-2-1-3-6-15/h1-12,18H,13H2

>  <InChI Key>
DCFSIJLWXJXSQC-UHFFFAOYSA-N

