
 AC1O2QT2

 41 44  0  0  0  0  0  0  0  0999 V2000
    3.0051   -1.5078    1.0158 C   0  0  0  0  0
    2.1804   -0.3209    1.3919 C   0  0  0  0  0
    0.9534   -0.4081    1.8346 N   0  0  0  0  0
    0.5556    0.8868    2.0842 N   0  0  0  0  0
    1.5069    1.8656    1.8267 C   0  0  0  0  0
    1.3926    3.0625    1.9859 O   0  0  0  0  0
    2.6578    1.0799    1.3259 C   0  0  0  0  0
    3.8843    1.4390    0.9236 C   0  0  0  0  0
    4.4750    2.7365    0.8505 C   0  0  0  0  0
    3.8474    3.9124    0.5144 C   0  0  0  0  0
    4.8054    4.9002    0.5102 N   0  0  0  0  0
    6.0353    4.3922    0.7643 N   0  0  0  0  0
    5.8498    3.0868    1.0085 C   0  0  0  0  0
    6.9933    2.2361    1.3575 C   0  0  0  0  0
    8.2372    2.4508    0.7451 C   0  0  0  0  0
    9.3350    1.6459    1.0587 C   0  0  0  0  0
    9.2015    0.6181    1.9896 C   0  0  0  0  0
    7.9761    0.4033    2.6174 C   0  0  0  0  0
    6.8796    1.2134    2.3098 C   0  0  0  0  0
    4.6343    6.2902    0.2508 C   0  0  0  0  0
    5.7626    7.1254    0.2033 C   0  0  0  0  0
    5.6202    8.4909   -0.0546 C   0  0  0  0  0
    4.3541    9.0326   -0.2611 C   0  0  0  0  0
    3.2284    8.2115   -0.2087 C   0  0  0  0  0
    3.3630    6.8430    0.0461 C   0  0  0  0  0
    2.4286   -2.4260    1.1573 H   0  0  0  0  0
    3.8967   -1.5534    1.6477 H   0  0  0  0  0
    3.3032   -1.4366   -0.0335 H   0  0  0  0  0
   -0.3677    1.0822    2.4535 H   0  0  0  0  0
    4.5583    0.6379    0.6251 H   0  0  0  0  0
    2.8185    4.1254    0.2707 H   0  0  0  0  0
    8.3566    3.2550    0.0208 H   0  0  0  0  0
   10.2936    1.8280    0.5793 H   0  0  0  0  0
   10.0570   -0.0060    2.2355 H   0  0  0  0  0
    7.8777   -0.3868    3.3570 H   0  0  0  0  0
    5.9464    1.0492    2.8410 H   0  0  0  0  0
    6.7629    6.7250    0.3630 H   0  0  0  0  0
    6.5000    9.1285   -0.0919 H   0  0  0  0  0
    4.2442   10.0955   -0.4584 H   0  0  0  0  0
    2.2405    8.6390   -0.3618 H   0  0  0  0  0
    2.4583    6.2446    0.0916 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 30  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 16 33  1  0  0  0
 17 18  1  0  0  0
 17 34  1  0  0  0
 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 37  1  0  0  0
 22 23  2  0  0  0
 22 38  1  0  0  0
 23 24  1  0  0  0
 23 39  1  0  0  0
 24 25  2  0  0  0
 24 40  1  0  0  0
 25 41  1  0  0  0
M  END

>  <Chemical Name>
AC1O2QT2

>  <PubChem CID>
6258408

>  <Formula>
C20H16N4O

>  <Molecular Weight>
328.375000

>  <IUPAC Name>
(4Z)-4-[(1,3-diphenylpyrazol-4-yl)methylidene]-3-methyl-1H-pyrazol-5-one

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NNC(=O)C1=CC2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4

>  <Isomeric SMILES>
CC\1=NNC(=O)/C1=C\C2=CN(N=C2C3=CC=CC=C3)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C20H16N4O/c1-14-18(20(25)22-21-14)12-16-13-24(17-10-6-3-7-11-17)23-19(16)15-8-4-2-5-9-15/h2-13H,1H3,(H,22,25)/b18-12-

>  <InChI Key>
DGSFFYVACCJJGR-PDGQHHTCSA-N

