
 CHEMBL483944

 47 49  0  0  0  0  0  0  0  0999 V2000
    1.4301    2.9366    0.3137 C   0  0  0  0  0
    2.6601    3.0789   -0.5139 C   0  0  0  0  0
    2.9223    4.0159   -1.5159 C   0  0  0  0  0
    4.2804    3.8445   -1.8012 N   0  0  0  0  0
    4.6709    2.5790   -1.4701 N   0  0  0  0  0
    3.7599    2.1719   -0.5721 C   0  0  0  0  0
    3.9182    0.8878    0.1395 C   0  0  0  0  0
    3.2905    0.6196    1.1573 O   0  0  0  0  0
    4.8243    0.0430   -0.4784 N   0  0  0  0  0
    5.1650   -1.2625   -0.2122 C   0  0  0  0  0
    5.9426   -1.8330   -0.9799 O   0  0  0  0  0
    4.5325   -1.9780    0.9809 C   0  0  0  0  0
    3.1472   -2.5063    0.6134 C   0  0  0  0  0
    5.4223   -3.1273    1.4559 C   0  0  0  0  0
    5.2361    4.7251   -2.3976 C   0  0  0  0  0
    5.1910    6.1261   -2.2897 C   0  0  0  0  0
    6.1574    6.9118   -2.9380 C   0  0  0  0  0
    7.1947    6.3126   -3.6460 C   0  0  0  0  0
    7.2903    4.9281   -3.7084 C   0  0  0  0  0
    6.3193    4.1385   -3.0862 C   0  0  0  0  0
    8.3865    7.2886   -4.4102 Cl  0  0  0  0  0
    4.1380    6.9984   -1.2307 Cl  0  0  0  0  0
    1.9911    4.9075   -2.2361 C   0  0  0  0  0
    2.1077    5.0921   -3.6248 C   0  0  0  0  0
    1.1925    5.8860   -4.3261 C   0  0  0  0  0
    0.1334    6.4845   -3.6512 C   0  0  0  0  0
   -0.0082    6.3093   -2.2794 C   0  0  0  0  0
    0.9215    5.5341   -1.5776 C   0  0  0  0  0
   -1.0088    7.4354   -4.5156 Cl  0  0  0  0  0
    1.4563    2.0710    0.9758 H   0  0  0  0  0
    0.5438    2.8352   -0.3195 H   0  0  0  0  0
    1.3104    3.8145    0.9573 H   0  0  0  0  0
    5.2729    0.4316   -1.3015 H   0  0  0  0  0
    4.4583   -1.2793    1.8192 H   0  0  0  0  0
    3.2116   -3.2657   -0.1750 H   0  0  0  0  0
    2.4904   -1.7134    0.2425 H   0  0  0  0  0
    2.6639   -2.9644    1.4826 H   0  0  0  0  0
    5.5147   -3.9099    0.6953 H   0  0  0  0  0
    5.0124   -3.5825    2.3639 H   0  0  0  0  0
    6.4302   -2.7653    1.6860 H   0  0  0  0  0
    6.1235    7.9965   -2.8559 H   0  0  0  0  0
    8.1162    4.4548   -4.2345 H   0  0  0  0  0
    6.4175    3.0557   -3.1598 H   0  0  0  0  0
    2.9004    4.6075   -4.1898 H   0  0  0  0  0
    1.3053    6.0199   -5.3989 H   0  0  0  0  0
   -0.8365    6.7688   -1.7469 H   0  0  0  0  0
    0.7925    5.4386   -0.5039 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4 15  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 33  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 14  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 13 37  1  0  0  0
 14 38  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 22  1  0  0  0
 17 18  2  0  0  0
 17 41  1  0  0  0
 18 19  1  0  0  0
 18 21  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 43  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 44  1  0  0  0
 25 26  2  0  0  0
 25 45  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 46  1  0  0  0
 28 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL483944

>  <PubChem CID>
25158183

>  <Formula>
C21H18Cl3N3O2

>  <Molecular Weight>
450.744000

>  <IUPAC Name>
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-(2-methylpropanoyl)pyrazole-3-carboxamide

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(N(N=C1C(=O)NC(=O)C(C)C)C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CC1=C(N(N=C1C(=O)NC(=O)C(C)C)C2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H18Cl3N3O2/c1-11(2)20(28)25-21(29)18-12(3)19(13-4-6-14(22)7-5-13)27(26-18)17-9-8-15(23)10-16(17)24/h4-11H,1-3H3,(H,25,28,29)

>  <InChI Key>
AZMAUOCWJMYHGT-UHFFFAOYSA-N

