
 CHEMBL377969

 42 44  0  0  0  0  0  0  0  0999 V2000
    0.7719   -0.8207    2.1865 C   0  0  0  0  0
    2.1983   -0.7732    1.7405 C   0  0  0  0  0
    2.8405    0.2207    1.1054 C   0  0  0  0  0
    4.2792   -0.1849    1.0676 C   0  0  0  0  0
    5.1439    0.5605    0.6220 O   0  0  0  0  0
    4.3597   -1.4396    1.6750 N   0  0  0  0  0
    3.0429   -1.8607    2.0382 N   0  0  0  0  0
    2.6594   -3.1618    1.4543 C   0  0  0  0  0
    5.5124   -2.0063    2.2819 C   0  0  0  0  0
    6.8000   -1.5801    1.9269 C   0  0  0  0  0
    7.9370   -2.1293    2.5301 C   0  0  0  0  0
    7.8063   -3.1207    3.4973 C   0  0  0  0  0
    6.5386   -3.5565    3.8672 C   0  0  0  0  0
    5.4036   -2.9986    3.2694 C   0  0  0  0  0
    2.4630    1.4280    0.5809 N   0  0  0  0  0
    1.2078    1.7852    0.1298 C   0  0  0  0  0
    0.2691    1.0056    0.0351 O   0  0  0  0  0
    1.1778    3.1281   -0.2031 N   0  0  0  0  0
    0.0969    3.8619   -0.7329 C   0  0  0  0  0
   -1.1235    3.2955   -1.1092 C   0  0  0  0  0
   -2.1524    4.0961   -1.6186 C   0  0  0  0  0
   -1.9612    5.4675   -1.7586 C   0  0  0  0  0
   -0.7479    6.0459   -1.3980 C   0  0  0  0  0
    0.2777    5.2434   -0.8882 C   0  0  0  0  0
   -3.3529    6.5479   -2.4401 Br  0  0  0  0  0
    0.6915   -1.3529    3.1415 H   0  0  0  0  0
    0.1511   -1.3436    1.4532 H   0  0  0  0  0
    0.3642    0.1787    2.3626 H   0  0  0  0  0
    1.7392   -3.5249    1.9245 H   0  0  0  0  0
    3.4262   -3.9270    1.6060 H   0  0  0  0  0
    2.4867   -3.0699    0.3751 H   0  0  0  0  0
    6.9526   -0.8176    1.1677 H   0  0  0  0  0
    8.9247   -1.7779    2.2404 H   0  0  0  0  0
    8.6898   -3.5469    3.9656 H   0  0  0  0  0
    6.4277   -4.3233    4.6298 H   0  0  0  0  0
    4.4305   -3.3368    3.6138 H   0  0  0  0  0
    3.2414    1.9659    0.2147 H   0  0  0  0  0
    1.9919    3.6625    0.0628 H   0  0  0  0  0
   -1.3114    2.2303   -1.0197 H   0  0  0  0  0
   -3.0957    3.6340   -1.8996 H   0  0  0  0  0
   -0.5895    7.1154   -1.5065 H   0  0  0  0  0
    1.2161    5.7170   -0.6117 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 15  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  8 31  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  2  0  0  0
 11 33  1  0  0  0
 12 13  1  0  0  0
 12 34  1  0  0  0
 13 14  2  0  0  0
 13 35  1  0  0  0
 14 36  1  0  0  0
 15 16  1  0  0  0
 15 37  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 40  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL377969

>  <PubChem CID>
1240119

>  <Formula>
C18H17BrN4O2

>  <Molecular Weight>
401.264000

>  <IUPAC Name>
1-(4-bromophenyl)-3-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)urea

>  <XlogP>
2.100

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)NC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
CC1=C(C(=O)N(N1C)C2=CC=CC=C2)NC(=O)NC3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C18H17BrN4O2/c1-12-16(21-18(25)20-14-10-8-13(19)9-11-14)17(24)23(22(12)2)15-6-4-3-5-7-15/h3-11H,1-2H3,(H2,20,21,25)

>  <InChI Key>
AFNFUDZGKRZEER-UHFFFAOYSA-N

