
 CHEMBL2347042

 47 49  0  0  0  0  0  0  0  0999 V2000
    5.1199   -1.1916    4.4072 C   0  0  0  0  0
    5.2086   -0.6809    2.9781 C   0  0  0  0  0
    5.7692    0.7398    2.9245 C   0  0  0  0  0
    5.8453    1.2518    1.4852 C   0  0  0  0  0
    6.4249    2.6656    1.4281 C   0  0  0  0  0
    6.4840    3.1854   -0.0098 C   0  0  0  0  0
    7.0945    4.5438   -0.0882 C   0  0  0  0  0
    6.3681    5.6277    0.1710 N   0  0  0  0  0
    7.2150    6.6821    0.0468 N   0  0  0  0  0
    8.5043    6.2598   -0.3065 C   0  0  0  0  0
    8.4204    4.8788   -0.3986 C   0  0  0  0  0
    9.7225    7.0731   -0.4443 C   0  0  0  0  0
   10.0218    8.1281    0.4291 C   0  0  0  0  0
   11.1992    8.8695    0.2772 C   0  0  0  0  0
   12.1047    8.5385   -0.7277 C   0  0  0  0  0
   11.8439    7.4744   -1.5828 C   0  0  0  0  0
   10.6567    6.7494   -1.4442 C   0  0  0  0  0
   13.5580    9.4421   -0.9039 Cl  0  0  0  0  0
    6.6890    8.0003    0.1714 C   0  0  0  0  0
    5.7029    8.3194    1.1254 C   0  0  0  0  0
    5.2074    9.6275    1.2099 C   0  0  0  0  0
    5.6850   10.6136    0.3525 C   0  0  0  0  0
    6.6484   10.3092   -0.6028 C   0  0  0  0  0
    7.1456    9.0077   -0.7021 C   0  0  0  0  0
    5.0905   12.2220    0.4850 Cl  0  0  0  0  0
    5.1297    7.2314    2.3468 Cl  0  0  0  0  0
    4.7204   -2.2106    4.4213 H   0  0  0  0  0
    4.4594   -0.5595    5.0093 H   0  0  0  0  0
    6.1068   -1.2070    4.8806 H   0  0  0  0  0
    4.2105   -0.7054    2.5249 H   0  0  0  0  0
    5.8465   -1.3547    2.3946 H   0  0  0  0  0
    6.7689    0.7573    3.3750 H   0  0  0  0  0
    5.1350    1.4087    3.5190 H   0  0  0  0  0
    4.8427    1.2468    1.0403 H   0  0  0  0  0
    6.4684    0.5760    0.8871 H   0  0  0  0  0
    7.4313    2.6676    1.8658 H   0  0  0  0  0
    5.8134    3.3400    2.0415 H   0  0  0  0  0
    5.4741    3.2125   -0.4382 H   0  0  0  0  0
    7.0669    2.4922   -0.6288 H   0  0  0  0  0
    9.2296    4.1974   -0.6203 H   0  0  0  0  0
    9.3523    8.3855    1.2452 H   0  0  0  0  0
   11.4055    9.6959    0.9522 H   0  0  0  0  0
   12.5556    7.2000   -2.3575 H   0  0  0  0  0
   10.4707    5.9212   -2.1270 H   0  0  0  0  0
    4.4625    9.8795    1.9602 H   0  0  0  0  0
    7.0137   11.0781   -1.2814 H   0  0  0  0  0
    7.8634    8.7920   -1.4888 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7 11  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 19  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 40  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 14 15  2  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 43  1  0  0  0
 17 44  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 26  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 46  1  0  0  0
 24 47  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2347042

>  <PubChem CID>
71583402

>  <Formula>
C21H21Cl3N2

>  <Molecular Weight>
407.763000

>  <IUPAC Name>
5-(4-chlorophenyl)-1-(2,4-dichlorophenyl)-3-hexylpyrazole

>  <XlogP>
8.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CCCCCCC1=NN(C(=C1)C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CCCCCCC1=NN(C(=C1)C2=CC=C(C=C2)Cl)C3=C(C=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C21H21Cl3N2/c1-2-3-4-5-6-18-14-21(15-7-9-16(22)10-8-15)26(25-18)20-12-11-17(23)13-19(20)24/h7-14H,2-6H2,1H3

>  <InChI Key>
AFGZZNBQSVRQPB-UHFFFAOYSA-N

