
 CHEMBL285486

 43 45  0  0  0  0  0  0  0  0999 V2000
    2.0162    4.5963    1.4684 C   0  0  0  0  0
    3.2646    4.6000    0.6556 C   0  0  0  0  0
    3.7611    5.5854   -0.1938 C   0  0  0  0  0
    4.9738    5.0843   -0.6898 N   0  0  0  0  0
    5.2955    3.9048   -0.1005 N   0  0  0  0  0
    4.2365    3.5697    0.6503 C   0  0  0  0  0
    4.1809    2.2889    1.3749 C   0  0  0  0  0
    3.1434    1.8314    1.8440 O   0  0  0  0  0
    5.3965    1.6549    1.4948 N   0  0  0  0  0
    5.5486    0.4253    2.2449 C   0  0  0  0  0
    5.1493   -0.7968    1.4193 C   0  0  0  0  0
    6.0295   -0.9403    0.3058 O   0  0  0  0  0
    5.7863    5.5610   -1.7689 C   0  0  0  0  0
    7.1676    5.2875   -1.8500 C   0  0  0  0  0
    7.9021    5.6917   -2.9756 C   0  0  0  0  0
    7.2772    6.3726   -4.0145 C   0  0  0  0  0
    5.9206    6.6641   -3.9436 C   0  0  0  0  0
    5.1767    6.2555   -2.8316 C   0  0  0  0  0
    8.1854    6.8555   -5.3925 Cl  0  0  0  0  0
    8.1081    4.5686   -0.5826 Cl  0  0  0  0  0
    3.1827    6.9094   -0.4672 C   0  0  0  0  0
    3.9370    8.0819   -0.3193 C   0  0  0  0  0
    3.3557    9.3343   -0.5478 C   0  0  0  0  0
    2.0110    9.4214   -0.9032 C   0  0  0  0  0
    1.2445    8.2688   -1.0453 C   0  0  0  0  0
    1.8326    7.0190   -0.8369 C   0  0  0  0  0
    1.2184   11.1135   -1.1851 Br  0  0  0  0  0
    1.5428    5.5799    1.5144 H   0  0  0  0  0
    2.2329    4.3017    2.5007 H   0  0  0  0  0
    1.2954    3.8871    1.0491 H   0  0  0  0  0
    6.1997    2.1332    1.0883 H   0  0  0  0  0
    4.9302    0.4827    3.1476 H   0  0  0  0  0
    6.6006    0.3630    2.5391 H   0  0  0  0  0
    4.1256   -0.7167    1.0393 H   0  0  0  0  0
    5.2222   -1.7045    2.0256 H   0  0  0  0  0
    5.9804   -0.1002   -0.1852 H   0  0  0  0  0
    8.9678    5.4811   -3.0362 H   0  0  0  0  0
    5.4277    7.1907   -4.7579 H   0  0  0  0  0
    4.1075    6.4495   -2.8537 H   0  0  0  0  0
    4.9807    8.0383   -0.0150 H   0  0  0  0  0
    3.9558   10.2336   -0.4338 H   0  0  0  0  0
    0.1915    8.3285   -1.3092 H   0  0  0  0  0
    1.2190    6.1274   -0.9523 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 13  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 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 11 35  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 20  1  0  0  0
 15 16  2  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 39  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 42  1  0  0  0
 26 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL285486

>  <PubChem CID>
10790480

>  <Formula>
C19H16BrCl2N3O2

>  <Molecular Weight>
469.160000

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

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

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

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

>  <InChI Std. ID>
InChI=1S/C19H16BrCl2N3O2/c1-11-17(19(27)23-8-9-26)24-25(16-7-6-14(21)10-15(16)22)18(11)12-2-4-13(20)5-3-12/h2-7,10,26H,8-9H2,1H3,(H,23,27)

>  <InChI Key>
BKACBKGNKYLDDO-UHFFFAOYSA-N

