
 MLS000778974

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.7542   -0.2237    2.9730 C   0  0  0  0  0
    2.1436    0.5344    1.9362 O   0  0  0  0  0
    2.8864    1.5491    1.4000 C   0  0  0  0  0
    2.1696    2.4353    0.5924 C   0  0  0  0  0
    2.8075    3.5132   -0.0280 C   0  0  0  0  0
    4.1790    3.7155    0.1550 C   0  0  0  0  0
    4.8978    2.8251    0.9617 C   0  0  0  0  0
    4.2557    1.7434    1.5770 C   0  0  0  0  0
    4.8602    4.8142   -0.5078 C   0  0  0  0  0
    4.5336    6.1460   -0.3260 C   0  0  0  0  0
    5.4254    6.8512   -1.0747 N   0  0  0  0  0
    6.3475    6.0928   -1.6821 N   0  0  0  0  0
    6.0003    4.8256   -1.3792 C   0  0  0  0  0
    6.8050    3.7071   -1.8941 C   0  0  0  0  0
    8.1853    3.8526   -2.1311 C   0  0  0  0  0
    8.9734    2.7817   -2.5509 C   0  0  0  0  0
    8.3745    1.5475   -2.7659 C   0  0  0  0  0
    7.0074    1.3796   -2.5807 C   0  0  0  0  0
    6.2239    2.4568   -2.1534 C   0  0  0  0  0
    9.0985    0.4662   -3.1709 O   0  0  0  0  0
    8.8351    5.0518   -1.9683 O   0  0  0  0  0
    3.5197    6.8750    0.4505 C   0  0  0  0  0
    4.0475    8.0001    0.9995 F   0  0  0  0  0
    2.4971    7.2796   -0.3431 F   0  0  0  0  0
    2.9843    6.1578    1.4635 F   0  0  0  0  0
    2.0086   -0.9280    3.3544 H   0  0  0  0  0
    3.0611    0.4203    3.8040 H   0  0  0  0  0
    3.5980   -0.8081    2.5925 H   0  0  0  0  0
    1.1025    2.2857    0.4474 H   0  0  0  0  0
    2.2210    4.1795   -0.6554 H   0  0  0  0  0
    5.9681    2.9547    1.1119 H   0  0  0  0  0
    4.8567    1.0667    2.1760 H   0  0  0  0  0
    5.4816    7.8610   -1.1883 H   0  0  0  0  0
   10.0359    2.9343   -2.7071 H   0  0  0  0  0
    6.5492    0.4120   -2.7673 H   0  0  0  0  0
    5.1559    2.2967   -2.0323 H   0  0  0  0  0
   10.0273    0.7364   -3.2645 H   0  0  0  0  0
    8.1279    5.7306   -1.8776 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  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
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 14 19  1  0  0  0
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 15 21  1  0  0  0
 16 17  2  0  0  0
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 17 18  1  0  0  0
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 18 19  2  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
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 22 23  1  0  0  0
M  END

>  <Chemical Name>
MLS000778974

>  <PubChem CID>
1322439

>  <Formula>
C17H13F3N2O3

>  <Molecular Weight>
350.297000

>  <IUPAC Name>
4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-pyrazol-3-yl]benzene-1,3-diol

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=CC=C(C=C1)C2=C(NN=C2C3=C(C=C(C=C3)O)O)C(F)(F)F

>  <Isomeric SMILES>
COC1=CC=C(C=C1)C2=C(NN=C2C3=C(C=C(C=C3)O)O)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C17H13F3N2O3/c1-25-11-5-2-9(3-6-11)14-15(21-22-16(14)17(18,19)20)12-7-4-10(23)8-13(12)24/h2-8,23-24H,1H3,(H,21,22)

>  <InChI Key>
FVVBPMRBFOQCQK-UHFFFAOYSA-N

