
 arylpyrazole, 13

 50 53  0  0  0  0  0  0  0  0999 V2000
    1.2095    0.3930    0.6464 C   0  0  0  0  0
    2.6805    0.3076    0.4358 C   0  0  0  0  0
    3.6108    1.3447    0.3734 C   0  0  0  0  0
    4.8378    0.7432    0.0689 N   0  0  0  0  0
    4.6883   -0.5961   -0.1354 N   0  0  0  0  0
    3.4109   -0.8660    0.1336 C   0  0  0  0  0
    2.9026   -2.2740    0.0096 C   0  0  0  0  0
    2.4561   -2.4809   -1.3724 N   0  0  0  0  0
    1.9720   -3.8361   -1.5993 C   0  0  0  0  0
    0.6432   -4.1448   -0.9124 C   0  0  0  0  0
    0.1631   -5.3913   -1.6407 C   0  0  0  0  0
    0.6252   -5.2141   -3.0857 C   0  0  0  0  0
    1.6379   -4.0678   -3.0754 C   0  0  0  0  0
    6.1420    1.2870   -0.1523 C   0  0  0  0  0
    6.6932    2.3748    0.5371 C   0  0  0  0  0
    7.9673    2.8543    0.1852 C   0  0  0  0  0
    8.7162    2.2216   -0.8038 C   0  0  0  0  0
    8.2155    1.0993   -1.4469 C   0  0  0  0  0
    6.9396    0.6354   -1.1228 C   0  0  0  0  0
   10.2862    2.8029   -1.1966 Cl  0  0  0  0  0
    6.0397    3.0534    1.9839 Cl  0  0  0  0  0
    3.3182    2.7805    0.4310 C   0  0  0  0  0
    3.5310    3.6088   -0.6765 C   0  0  0  0  0
    3.2077    4.9682   -0.6128 C   0  0  0  0  0
    2.6636    5.5021    0.5556 C   0  0  0  0  0
    2.4341    4.6888    1.6591 C   0  0  0  0  0
    2.7543    3.3314    1.5951 C   0  0  0  0  0
    2.2677    7.1747    0.6287 Cl  0  0  0  0  0
    0.8261   -0.5084    1.1340 H   0  0  0  0  0
    0.6995    0.5038   -0.3162 H   0  0  0  0  0
    0.9316    1.2394    1.2791 H   0  0  0  0  0
    2.0833   -2.4287    0.7188 H   0  0  0  0  0
    3.7036   -2.9780    0.2670 H   0  0  0  0  0
    3.2579   -2.2940   -1.9775 H   0  0  0  0  0
    2.7311   -4.5699   -1.2951 H   0  0  0  0  0
   -0.0747   -3.3272   -1.0555 H   0  0  0  0  0
    0.7499   -4.3208    0.1622 H   0  0  0  0  0
    0.6365   -6.2814   -1.2093 H   0  0  0  0  0
   -0.9206   -5.5215   -1.5650 H   0  0  0  0  0
    1.0727   -6.1398   -3.4628 H   0  0  0  0  0
   -0.2185   -4.9681   -3.7401 H   0  0  0  0  0
    2.5291   -4.3049   -3.6662 H   0  0  0  0  0
    1.1771   -3.1775   -3.5223 H   0  0  0  0  0
    8.3974    3.6991    0.7194 H   0  0  0  0  0
    8.8049    0.5776   -2.1966 H   0  0  0  0  0
    6.5647   -0.2413   -1.6524 H   0  0  0  0  0
    3.9339    3.2042   -1.6027 H   0  0  0  0  0
    3.3764    5.6024   -1.4782 H   0  0  0  0  0
    2.0101    5.0995    2.5719 H   0  0  0  0  0
    2.5792    2.7045    2.4667 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 21  1  0  0  0
 16 17  2  0  0  0
 16 44  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 45  1  0  0  0
 19 46  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 24 25  2  0  0  0
 24 48  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 49  1  0  0  0
 27 50  1  0  0  0
M  END

>  <Chemical Name>
arylpyrazole, 13

>  <PubChem CID>
44143413

>  <Formula>
C22H22Cl3N3

>  <Molecular Weight>
434.789000

>  <IUPAC Name>
N-[[5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-4-methylpyrazol-3-yl]methyl]cyclopentanamine

>  <XlogP>
6.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(N(N=C1CNC2CCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1=C(N(N=C1CNC2CCCC2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H22Cl3N3/c1-14-20(13-26-18-4-2-3-5-18)27-28(21-11-10-17(24)12-19(21)25)22(14)15-6-8-16(23)9-7-15/h6-12,18,26H,2-5,13H2,1H3

>  <InChI Key>
AFZGUFJUAJQREI-UHFFFAOYSA-N

