
 CHEMBL15779

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.0414    3.9915    0.5702 C   0  0  0  0  0
    2.4195    3.8999    0.0181 C   0  0  0  0  0
    3.0713    4.7037   -0.9287 C   0  0  0  0  0
    4.4193    4.3166   -0.7958 N   0  0  0  0  0
    4.4996    3.0471   -0.3458 N   0  0  0  0  0
    3.3161    2.8131    0.2396 C   0  0  0  0  0
    3.0632    1.5268    0.9150 C   0  0  0  0  0
    2.0182    1.2485    1.4921 O   0  0  0  0  0
    4.1023    0.6335    0.7670 N   0  0  0  0  0
    4.0157   -0.7519    1.1805 C   0  0  0  0  0
    3.0965   -1.5690    0.2700 C   0  0  0  0  0
    3.5714   -1.5337   -1.0750 O   0  0  0  0  0
    5.6118    5.0963   -0.9230 C   0  0  0  0  0
    6.8779    4.5213   -1.1566 C   0  0  0  0  0
    8.0215    5.3321   -1.1909 C   0  0  0  0  0
    7.9160    6.7054   -0.9968 C   0  0  0  0  0
    6.6741    7.2869   -0.7681 C   0  0  0  0  0
    5.5274    6.4885   -0.7243 C   0  0  0  0  0
    9.3260    7.6879   -1.0439 Cl  0  0  0  0  0
    7.1571    2.8507   -1.5237 Cl  0  0  0  0  0
    2.5406    5.6600   -1.9399 C   0  0  0  0  0
    1.2087    6.1080   -1.9047 C   0  0  0  0  0
    0.6690    6.9203   -2.9123 C   0  0  0  0  0
    1.4611    7.3173   -3.9792 C   0  0  0  0  0
    2.7808    6.8928   -4.0523 C   0  0  0  0  0
    3.3031    6.0552   -3.0556 C   0  0  0  0  0
    0.8028    8.3089   -5.2185 Cl  0  0  0  0  0
    0.3073    3.5946   -0.1366 H   0  0  0  0  0
    0.7920    5.0279    0.8182 H   0  0  0  0  0
    0.9462    3.4426    1.5110 H   0  0  0  0  0
    4.9016    0.9676    0.2308 H   0  0  0  0  0
    3.6523   -0.7894    2.2125 H   0  0  0  0  0
    5.0344   -1.1502    1.1438 H   0  0  0  0  0
    2.0698   -1.1898    0.2794 H   0  0  0  0  0
    3.0774   -2.6142    0.5929 H   0  0  0  0  0
    3.5914   -0.5936   -1.3301 H   0  0  0  0  0
    8.9985    4.8895   -1.3746 H   0  0  0  0  0
    6.5917    8.3599   -0.6099 H   0  0  0  0  0
    4.5801    6.9752   -0.4957 H   0  0  0  0  0
    0.5294    5.8197   -1.1125 H   0  0  0  0  0
   -0.3739    7.2222   -2.8574 H   0  0  0  0  0
    3.4057    7.1849   -4.8922 H   0  0  0  0  0
    4.3199    5.7016   -3.2031 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>
CHEMBL15779

>  <PubChem CID>
11037300

>  <Formula>
C19H16Cl3N3O2

>  <Molecular Weight>
424.706000

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

>  <XlogP>
4.700

>  <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)Cl

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

>  <InChI Std. ID>
InChI=1S/C19H16Cl3N3O2/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>
ALGPHUCTXNRLQM-UHFFFAOYSA-N

