
 CHEMBL75827

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.4204   -0.0442    1.9923 C   0  0  0  0  0
    2.8202    0.0646    1.4642 C   0  0  0  0  0
    3.7839   -0.9040    1.7665 C   0  0  0  0  0
    5.0913   -0.7828    1.2820 C   0  0  0  0  0
    5.4592    0.3313    0.5154 C   0  0  0  0  0
    4.4906    1.2918    0.1973 C   0  0  0  0  0
    3.1827    1.1596    0.6729 C   0  0  0  0  0
    6.8008    0.4525    0.0475 N   0  0  0  0  0
    7.4862    1.5980   -0.3662 C   0  0  0  0  0
    8.6577    1.1509   -0.9247 C   0  0  0  0  0
    8.6922   -0.2501   -0.7104 C   0  0  0  0  0
    7.5988   -0.6495   -0.0416 N   0  0  0  0  0
    9.7480   -1.1934   -1.1093 C   0  0  0  0  0
   10.9046   -0.7471   -1.7687 C   0  0  0  0  0
   11.8938   -1.6480   -2.1765 C   0  0  0  0  0
   11.7429   -3.0083   -1.9222 C   0  0  0  0  0
   10.6062   -3.4728   -1.2669 C   0  0  0  0  0
    9.6160   -2.5693   -0.8609 C   0  0  0  0  0
   12.7175   -3.9234   -2.4075 N   0  0  0  0  0
   12.4953   -4.5506   -3.9664 S   0  0  0  0  0
   11.7093   -3.6369   -4.7661 O   0  0  0  0  0
   13.8069   -4.9832   -4.4033 O   0  0  0  0  0
   11.5321   -6.0093   -3.6536 C   0  0  0  0  0
   10.1375   -5.9427   -3.7064 C   0  0  0  0  0
    9.3830   -7.0907   -3.4551 C   0  0  0  0  0
   10.0156   -8.3130   -3.1734 C   0  0  0  0  0
   11.4200   -8.3684   -3.1597 C   0  0  0  0  0
   12.1788   -7.2218   -3.4008 C   0  0  0  0  0
    9.2134   -9.5624   -2.8937 C   0  0  0  0  0
    9.4304  -10.5379   -3.8181 F   0  0  0  0  0
    9.5204  -10.1152   -1.6872 F   0  0  0  0  0
    7.8676   -9.3546   -2.8762 F   0  0  0  0  0
    7.0736    2.8819   -0.1953 N   0  0  0  0  0
    1.2297   -1.0323    2.4228 H   0  0  0  0  0
    0.6960    0.1097    1.1857 H   0  0  0  0  0
    1.2547    0.7077    2.7703 H   0  0  0  0  0
    3.5263   -1.7633    2.3818 H   0  0  0  0  0
    5.8195   -1.5516    1.5342 H   0  0  0  0  0
    4.7099    2.1259   -0.4629 H   0  0  0  0  0
    2.4430    1.9130    0.4092 H   0  0  0  0  0
    9.4102    1.7713   -1.3864 H   0  0  0  0  0
   11.0533    0.3049   -1.9945 H   0  0  0  0  0
   12.7629   -1.2766   -2.7130 H   0  0  0  0  0
   10.4787   -4.5310   -1.0589 H   0  0  0  0  0
    8.7304   -2.9502   -0.3543 H   0  0  0  0  0
   13.6958   -3.6658   -2.2772 H   0  0  0  0  0
    9.6345   -5.0028   -3.9285 H   0  0  0  0  0
    8.2954   -7.0267   -3.4808 H   0  0  0  0  0
   11.9273   -9.3117   -2.9590 H   0  0  0  0  0
   13.2654   -7.2817   -3.3891 H   0  0  0  0  0
    7.7458    3.6333   -0.3384 H   0  0  0  0  0
    6.4379    3.0975    0.5725 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 20 23  1  0  0  0
 20 22  2  0  0  0
 20 21  2  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 29 32  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 33 51  1  0  0  0
 33 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL75827

>  <PubChem CID>
44312968

>  <Formula>
C23H19F3N4O2S

>  <Molecular Weight>
472.486000

>  <IUPAC Name>
N-[4-[5-amino-1-(4-methylphenyl)pyrazol-3-yl]phenyl]-4-(trifluoromethyl)benzenesulfonamide

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)N

>  <Isomeric SMILES>
CC1=CC=C(C=C1)N2C(=CC(=N2)C3=CC=C(C=C3)NS(=O)(=O)C4=CC=C(C=C4)C(F)(F)F)N

>  <InChI Std. ID>
InChI=1S/C23H19F3N4O2S/c1-15-2-10-19(11-3-15)30-22(27)14-21(28-30)16-4-8-18(9-5-16)29-33(31,32)20-12-6-17(7-13-20)23(24,25)26/h2-14,29H,27H2,1H3

>  <InChI Key>
AMCDXJQVSVQTRW-UHFFFAOYSA-N

