
 MLS000547376

 33 34  0  0  0  0  0  0  0  0999 V2000
    1.2108   -1.2001   -2.9762 C   0  0  0  0  0
    2.5806   -1.7723   -3.0112 C   0  0  0  0  0
    3.3008   -1.6100   -4.1360 N   0  0  0  0  0
    4.4828   -2.1961   -3.8667 N   0  0  0  0  0
    4.5258   -2.7229   -2.6149 C   0  0  0  0  0
    3.3102   -2.4905   -2.0168 C   0  0  0  0  0
    3.0272   -2.9271   -0.7349 N   0  0  0  0  0
    1.8453   -2.8544   -0.0655 C   0  0  0  0  0
    0.7868   -2.3847   -0.4525 O   0  0  0  0  0
    2.0118   -3.4281    1.1547 O   0  0  0  0  0
    0.8374   -3.3999    1.9705 C   0  0  0  0  0
    1.1095   -4.2092    3.2146 C   0  0  0  0  0
    1.8703   -3.7127    4.2863 C   0  0  0  0  0
    2.1102   -4.4990    5.4168 C   0  0  0  0  0
    1.5975   -5.7913    5.4805 C   0  0  0  0  0
    0.8512   -6.3077    4.4253 C   0  0  0  0  0
    0.6116   -5.5221    3.2961 C   0  0  0  0  0
    1.8914   -6.7605    6.8713 Cl  0  0  0  0  0
    2.5446   -2.1218    4.2617 Cl  0  0  0  0  0
    5.9097   -3.5369   -2.0422 Cl  0  0  0  0  0
    5.4906   -2.2280   -4.8989 C   0  0  0  0  0
    1.0766   -0.5634   -2.0971 H   0  0  0  0  0
    0.4608   -1.9966   -2.9738 H   0  0  0  0  0
    1.0196   -0.5726   -3.8542 H   0  0  0  0  0
    3.7719   -3.3951   -0.2345 H   0  0  0  0  0
   -0.0111   -3.8341    1.4263 H   0  0  0  0  0
    0.5751   -2.3675    2.2298 H   0  0  0  0  0
    2.6968   -4.1057    6.2428 H   0  0  0  0  0
    0.4553   -7.3193    4.4728 H   0  0  0  0  0
    0.0320   -5.9430    2.4758 H   0  0  0  0  0
    6.4835   -2.1591   -4.4502 H   0  0  0  0  0
    5.3435   -1.3763   -5.5688 H   0  0  0  0  0
    5.3800   -3.1644   -5.4512 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
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 14 28  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
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 21 31  1  0  0  0
 21 32  1  0  0  0
 21 33  1  0  0  0
M  END

>  <Chemical Name>
MLS000547376

>  <PubChem CID>
3323365

>  <Formula>
C13H12Cl3N3O2

>  <Molecular Weight>
348.608000

>  <IUPAC Name>
(2,4-dichlorophenyl)methyl N-(5-chloro-1,3-dimethylpyrazol-4-yl)carbamate

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=NN(C(=C1NC(=O)OCC2=C(C=C(C=C2)Cl)Cl)Cl)C

>  <Isomeric SMILES>
CC1=NN(C(=C1NC(=O)OCC2=C(C=C(C=C2)Cl)Cl)Cl)C

>  <InChI Std. ID>
InChI=1S/C13H12Cl3N3O2/c1-7-11(12(16)19(2)18-7)17-13(20)21-6-8-3-4-9(14)5-10(8)15/h3-5H,6H2,1-2H3,(H,17,20)

>  <InChI Key>
HLYZKMCHUPJAEN-UHFFFAOYSA-N

