
 CHEMBL35657

 46 49  0  0  0  0  0  0  0  0999 V2000
    2.8615    2.8189    2.8009 C   0  0  0  0  0
    3.5534    3.4903    1.6652 C   0  0  0  0  0
    3.6276    4.8571    1.4039 C   0  0  0  0  0
    4.5699    4.9654    0.3806 N   0  0  0  0  0
    4.6841    3.7891   -0.3049 N   0  0  0  0  0
    4.1451    2.8692    0.5196 C   0  0  0  0  0
    4.1279    1.4250    0.1813 C   0  0  0  0  0
    3.6596    0.5976    0.9580 O   0  0  0  0  0
    4.6580    1.1346   -1.0632 N   0  0  0  0  0
    4.6899   -0.1265   -1.6987 C   0  0  0  0  0
    4.1097   -1.2830   -1.1631 C   0  0  0  0  0
    4.1657   -2.5005   -1.8487 C   0  0  0  0  0
    4.8043   -2.5788   -3.0805 C   0  0  0  0  0
    5.3852   -1.4347   -3.6286 C   0  0  0  0  0
    5.3247   -0.2163   -2.9423 C   0  0  0  0  0
    5.3220    6.0998   -0.0461 C   0  0  0  0  0
    5.8136    7.0759    0.8386 C   0  0  0  0  0
    6.4912    8.1971    0.3397 C   0  0  0  0  0
    6.7186    8.3273   -1.0267 C   0  0  0  0  0
    6.2935    7.3380   -1.9073 C   0  0  0  0  0
    5.6043    6.2232   -1.4204 C   0  0  0  0  0
    7.5640    9.7009   -1.6241 Cl  0  0  0  0  0
    5.8336    6.9096    2.5612 Cl  0  0  0  0  0
    2.8280    5.9653    1.9635 C   0  0  0  0  0
    2.5227    6.0291    3.3312 C   0  0  0  0  0
    1.6963    7.0342    3.8434 C   0  0  0  0  0
    1.1764    8.0014    2.9904 C   0  0  0  0  0
    1.4730    7.9689    1.6312 C   0  0  0  0  0
    2.2853    6.9497    1.1203 C   0  0  0  0  0
    0.0561    9.3575    3.6797 Br  0  0  0  0  0
    3.0044    1.7387    2.8170 H   0  0  0  0  0
    1.7867    3.0179    2.7757 H   0  0  0  0  0
    3.2694    3.1772    3.7509 H   0  0  0  0  0
    5.0442    1.9363   -1.5517 H   0  0  0  0  0
    3.5909   -1.2788   -0.2102 H   0  0  0  0  0
    3.7054   -3.3839   -1.4128 H   0  0  0  0  0
    4.8476   -3.5264   -3.6111 H   0  0  0  0  0
    5.8846   -1.4952   -4.5908 H   0  0  0  0  0
    5.7865    0.6574   -3.3947 H   0  0  0  0  0
    6.8731    8.9524    1.0232 H   0  0  0  0  0
    6.4932    7.4277   -2.9724 H   0  0  0  0  0
    5.2671    5.4688   -2.1301 H   0  0  0  0  0
    2.9311    5.3036    4.0279 H   0  0  0  0  0
    1.4671    7.0479    4.9059 H   0  0  0  0  0
    1.0668    8.7200    0.9586 H   0  0  0  0  0
    2.4668    6.9283    0.0481 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  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 34  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 35  1  0  0  0
 12 13  2  0  0  0
 12 36  1  0  0  0
 13 14  1  0  0  0
 13 37  1  0  0  0
 14 15  2  0  0  0
 14 38  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 43  1  0  0  0
 26 27  2  0  0  0
 26 44  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 45  1  0  0  0
 29 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL35657

>  <PubChem CID>
10505576

>  <Formula>
C23H16BrCl2N3O

>  <Molecular Weight>
501.205000

>  <IUPAC Name>
5-(4-bromophenyl)-1-(2,4-dichlorophenyl)-4-methyl-N-phenylpyrazole-3-carboxamide

>  <XlogP>
7.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=C(N(N=C1C(=O)NC2=CC=CC=C2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br

>  <Isomeric SMILES>
CC1=C(N(N=C1C(=O)NC2=CC=CC=C2)C3=C(C=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Br

>  <InChI Std. ID>
InChI=1S/C23H16BrCl2N3O/c1-14-21(23(30)27-18-5-3-2-4-6-18)28-29(20-12-11-17(25)13-19(20)26)22(14)15-7-9-16(24)10-8-15/h2-13H,1H3,(H,27,30)

>  <InChI Key>
COKFUIACASRZOA-UHFFFAOYSA-N

