
 CHEMBL563081

 58 62  0  0  0  0  0  0  0  0999 V2000
    1.4408    0.9969   -0.5005 C   0  0  0  0  0
    2.9143    1.0824   -0.7196 C   0  0  0  0  0
    3.7070    2.2206   -0.8986 C   0  0  0  0  0
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    3.7967   -0.0253   -0.8621 C   0  0  0  0  0
    3.4695   -1.4630   -0.7958 C   0  0  0  0  0
    2.3156   -1.8901   -0.8275 O   0  0  0  0  0
    4.6024   -2.2661   -0.6938 N   0  0  0  0  0
    4.4902   -3.6599   -0.5399 N   0  0  0  0  0
    4.6021   -4.3623   -1.8241 C   0  0  0  0  0
    6.0319   -4.3924   -2.3661 C   0  0  0  0  0
    6.9947   -4.9795   -1.3391 C   0  0  0  0  0
    6.8679   -4.2564   -0.0020 C   0  0  0  0  0
    5.4131   -4.1960    0.4676 C   0  0  0  0  0
    6.2568    2.4223   -1.2279 C   0  0  0  0  0
    6.6359    3.5766   -0.5312 C   0  0  0  0  0
    7.8750    4.1801   -0.8047 C   0  0  0  0  0
    8.7517    3.6118   -1.7251 C   0  0  0  0  0
    8.4148    2.4347   -2.3793 C   0  0  0  0  0
    7.1761    1.8407   -2.1312 C   0  0  0  0  0
   10.2796    4.3443   -2.0195 Cl  0  0  0  0  0
    5.7892    4.2109    0.8350 Cl  0  0  0  0  0
    3.2681    3.6245   -1.0014 C   0  0  0  0  0
    3.6712    4.4577   -2.0505 C   0  0  0  0  0
    3.2707    5.8060   -2.0945 C   0  0  0  0  0
    2.4246    6.3611   -1.1213 C   0  0  0  0  0
    1.9940    5.4991   -0.1023 C   0  0  0  0  0
    2.4179    4.1672   -0.0312 C   0  0  0  0  0
    1.9952    7.8118   -1.0856 C   0  0  0  0  0
    2.1717    8.7754   -2.2326 C   0  0  0  0  0
    0.8061    8.2426   -1.9140 C   0  0  0  0  0
    0.9113    1.0584   -1.4555 H   0  0  0  0  0
    1.0727    1.7914    0.1505 H   0  0  0  0  0
    1.1590    0.0632   -0.0079 H   0  0  0  0  0
    5.5022   -1.7910   -0.6964 H   0  0  0  0  0
    3.9330   -3.9084   -2.5661 H   0  0  0  0  0
    4.2439   -5.3911   -1.6910 H   0  0  0  0  0
    6.0646   -4.9883   -3.2849 H   0  0  0  0  0
    6.3525   -3.3776   -2.6324 H   0  0  0  0  0
    6.7736   -6.0448   -1.2002 H   0  0  0  0  0
    8.0243   -4.9101   -1.7071 H   0  0  0  0  0
    7.4759   -4.7710    0.7517 H   0  0  0  0  0
    7.2721   -3.2408   -0.0954 H   0  0  0  0  0
    5.0822   -5.2087    0.7334 H   0  0  0  0  0
    5.3455   -3.6103    1.3929 H   0  0  0  0  0
    8.1750    5.0746   -0.2620 H   0  0  0  0  0
    9.1067    1.9701   -3.0787 H   0  0  0  0  0
    6.9275    0.9238   -2.6659 H   0  0  0  0  0
    4.3130    4.0832   -2.8445 H   0  0  0  0  0
    3.6402    6.4262   -2.9066 H   0  0  0  0  0
    1.3323    5.8780    0.6759 H   0  0  0  0  0
    2.0961    3.5732    0.8190 H   0  0  0  0  0
    2.0716    8.2732   -0.1000 H   0  0  0  0  0
    2.6337    8.4481   -3.1569 H   0  0  0  0  0
    2.3825    9.8092   -1.9866 H   0  0  0  0  0
    0.0893    8.9162   -1.4586 H   0  0  0  0  0
    0.3681    7.5346   -2.6082 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 16  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
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 11 38  1  0  0  0
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 13 14  1  0  0  0
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 32 57  1  0  0  0
 32 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL563081

>  <PubChem CID>
24991147

>  <Formula>
C25H26Cl2N4O

>  <Molecular Weight>
469.410000

>  <IUPAC Name>
5-(4-cyclopropylphenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-piperidin-1-ylpyrazole-3-carboxamide

>  <XlogP>
6.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)C5CC5

>  <Isomeric SMILES>
CC1=C(N(N=C1C(=O)NN2CCCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)C5CC5

>  <InChI Std. ID>
InChI=1S/C25H26Cl2N4O/c1-16-23(25(32)29-30-13-3-2-4-14-30)28-31(22-12-11-20(26)15-21(22)27)24(16)19-9-7-18(8-10-19)17-5-6-17/h7-12,15,17H,2-6,13-14H2,1H3,(H,29,32)

>  <InChI Key>
AZWLMRQUHSNCQJ-UHFFFAOYSA-N

