
 CHEMBL432456

 43 45  0  0  0  0  0  0  0  0999 V2000
    9.4996    3.9851    3.1166 C   0  0  0  0  0
    8.2913    3.4499    3.6446 O   0  0  0  0  0
    7.2985    3.2065    2.7358 C   0  0  0  0  0
    6.0091    3.1582    3.2682 C   0  0  0  0  0
    4.9093    2.9258    2.4434 C   0  0  0  0  0
    5.0960    2.7242    1.0774 C   0  0  0  0  0
    6.3872    2.7411    0.5298 C   0  0  0  0  0
    7.4880    2.9781    1.3718 C   0  0  0  0  0
    6.6020    2.4319   -0.9334 C   0  0  0  0  0
    6.8984    1.0314   -1.1367 N   0  0  0  0  0
    8.1355    0.4572   -1.3384 C   0  0  0  0  0
    9.2038    1.0085   -1.5331 O   0  0  0  0  0
    7.9361   -1.0144   -1.2306 C   0  0  0  0  0
    6.6273   -1.1796   -0.9578 C   0  0  0  0  0
    5.9369    0.0383   -0.9285 N   0  0  0  0  0
    5.9416   -2.4842   -0.6580 C   0  0  0  0  0
    5.9110   -3.3018   -1.7386 F   0  0  0  0  0
    6.5616   -3.1655    0.3374 F   0  0  0  0  0
    4.6577   -2.2988   -0.2570 F   0  0  0  0  0
    9.0448   -1.9899   -1.3984 C   0  0  0  0  0
    9.9152   -2.1297   -0.1690 C   0  0  0  0  0
    9.6526   -3.1235    0.7861 C   0  0  0  0  0
   10.4354   -3.2326    1.9417 C   0  0  0  0  0
   11.4968   -2.3475    2.1502 C   0  0  0  0  0
   11.7696   -1.3594    1.2014 C   0  0  0  0  0
   10.9838   -1.2506    0.0513 C   0  0  0  0  0
   12.5042   -2.4194    3.5515 Cl  0  0  0  0  0
   10.0328   -4.4799    3.0684 Cl  0  0  0  0  0
   10.1180    4.3064    3.9602 H   0  0  0  0  0
    9.3066    4.8639    2.4917 H   0  0  0  0  0
   10.0589    3.2236    2.5648 H   0  0  0  0  0
    5.8618    3.3134    4.3343 H   0  0  0  0  0
    3.9096    2.9008    2.8691 H   0  0  0  0  0
    4.2299    2.5409    0.4447 H   0  0  0  0  0
    8.4862    2.9574    0.9426 H   0  0  0  0  0
    7.4310    3.0349   -1.3217 H   0  0  0  0  0
    5.7124    2.6870   -1.5204 H   0  0  0  0  0
    5.3828    0.1482   -0.0717 H   0  0  0  0  0
    9.6682   -1.7025   -2.2543 H   0  0  0  0  0
    8.6427   -2.9758   -1.6646 H   0  0  0  0  0
    8.8324   -3.8224    0.6349 H   0  0  0  0  0
   12.5924   -0.6643    1.3521 H   0  0  0  0  0
   11.2100   -0.4659   -0.6709 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 15  1  0  0  0
 10 11  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 16  1  0  0  0
 15 38  1  0  0  0
 16 19  1  0  0  0
 16 18  1  0  0  0
 16 17  1  0  0  0
 20 21  1  0  0  0
 20 39  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 41  1  0  0  0
 23 24  2  0  0  0
 23 28  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>
CHEMBL432456

>  <PubChem CID>
44276947

>  <Formula>
C19H15Cl2F3N2O2

>  <Molecular Weight>
431.236000

>  <IUPAC Name>
4-[(3,4-dichlorophenyl)methyl]-2-[(3-methoxyphenyl)methyl]-5-(trifluoromethyl)-1H-pyrazol-3-one

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC(=C1)CN2C(=O)C(=C(N2)C(F)(F)F)CC3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
COC1=CC=CC(=C1)CN2C(=O)C(=C(N2)C(F)(F)F)CC3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C19H15Cl2F3N2O2/c1-28-13-4-2-3-12(7-13)10-26-18(27)14(17(25-26)19(22,23)24)8-11-5-6-15(20)16(21)9-11/h2-7,9,25H,8,10H2,1H3

>  <InChI Key>
FTLFNXVHQDKHKE-UHFFFAOYSA-N

