
 1-tert-butyl-3-methyl-4-[(2-nitrophenyl)thio]-1H-pyrazol-5-yl acetate

 43 44  0  0  0  0  0  0  0  0999 V2000
    2.3136    1.0314    1.4526 C   0  0  0  0  0
    3.5410    0.4157    0.8887 C   0  0  0  0  0
    4.6503    1.1527    0.7655 N   0  0  0  0  0
    5.5866    0.3020    0.2762 N   0  0  0  0  0
    5.0668   -0.9504    0.0129 C   0  0  0  0  0
    3.7399   -0.8922    0.3979 C   0  0  0  0  0
    2.5590   -2.1753    0.3240 S   0  0  0  0  0
    1.9621   -2.0611   -1.3558 C   0  0  0  0  0
    2.7914   -2.4944   -2.4014 C   0  0  0  0  0
    2.3563   -2.4673   -3.7325 C   0  0  0  0  0
    1.0786   -2.0087   -4.0472 C   0  0  0  0  0
    0.2320   -1.5748   -3.0310 C   0  0  0  0  0
    0.6814   -1.6126   -1.7018 C   0  0  0  0  0
   -0.2445   -1.1668   -0.6844 N   0  0  0  0  0
   -0.4985    0.0448   -0.6535 O   0  0  0  0  0
   -0.7511   -2.0319    0.0412 O   0  0  0  0  0
    5.7642   -1.9286   -0.5587 O   0  0  0  0  0
    5.9416   -2.9996    0.2696 C   0  0  0  0  0
    5.9099   -2.9959    1.4938 O   0  0  0  0  0
    6.1861   -4.2324   -0.5496 C   0  0  0  0  0
    6.9431    0.8269    0.0148 C   0  0  0  0  0
    7.2617    2.0283    0.9411 C   0  0  0  0  0
    8.0462   -0.2218    0.2650 C   0  0  0  0  0
    7.0142    1.3042   -1.4459 C   0  0  0  0  0
    1.6936    0.2906    1.9661 H   0  0  0  0  0
    1.7200    1.4882    0.6548 H   0  0  0  0  0
    2.5645    1.8100    2.1808 H   0  0  0  0  0
    3.7907   -2.8677   -2.1964 H   0  0  0  0  0
    3.0190   -2.8112   -4.5244 H   0  0  0  0  0
    0.7444   -1.9944   -5.0825 H   0  0  0  0  0
   -0.7678   -1.2195   -3.2727 H   0  0  0  0  0
    5.2931   -4.4666   -1.1339 H   0  0  0  0  0
    6.3905   -5.0751    0.1172 H   0  0  0  0  0
    7.0482   -4.0871   -1.2044 H   0  0  0  0  0
    6.5831    2.8716    0.7679 H   0  0  0  0  0
    8.2795    2.4003    0.7738 H   0  0  0  0  0
    7.1802    1.7448    1.9973 H   0  0  0  0  0
    8.0375   -1.0185   -0.4848 H   0  0  0  0  0
    7.9419   -0.6807    1.2547 H   0  0  0  0  0
    9.0422    0.2341    0.2135 H   0  0  0  0  0
    6.8269    0.4810   -2.1448 H   0  0  0  0  0
    7.9996    1.7229   -1.6789 H   0  0  0  0  0
    6.2662    2.0803   -1.6472 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  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 17  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
 10 11  2  0  0  0
 10 29  1  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  2  0  0  0
 12 31  1  0  0  0
 13 14  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 32  1  0  0  0
 20 33  1  0  0  0
 20 34  1  0  0  0
 21 24  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 35  1  0  0  0
 22 36  1  0  0  0
 22 37  1  0  0  0
 23 38  1  0  0  0
 23 39  1  0  0  0
 23 40  1  0  0  0
 24 41  1  0  0  0
 24 42  1  0  0  0
 24 43  1  0  0  0
M  CHG  2  14   1  16  -1
M  END

>  <Chemical Name>
1-tert-butyl-3-methyl-4-[(2-nitrophenyl)thio]-1H-pyrazol-5-yl acetate

>  <PubChem CID>
756445

>  <Formula>
C16H19N3O4S

>  <Molecular Weight>
349.405000

>  <IUPAC Name>
[2-tert-butyl-5-methyl-4-(2-nitrophenyl)sulfanylpyrazol-3-yl] acetate

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=NN(C(=C1SC2=CC=CC=C2[N+](=O)[O-])OC(=O)C)C(C)(C)C

>  <Isomeric SMILES>
CC1=NN(C(=C1SC2=CC=CC=C2[N+](=O)[O-])OC(=O)C)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C16H19N3O4S/c1-10-14(24-13-9-7-6-8-12(13)19(21)22)15(23-11(2)20)18(17-10)16(3,4)5/h6-9H,1-5H3

>  <InChI Key>
GAFJIGVVQLCBPY-UHFFFAOYSA-N

