
 264233-05-8

 46 47  0  0  0  0  0  0  0  0999 V2000
    4.1054    7.8447    1.3957 C   0  0  0  0  0
    5.6079    7.5629    1.5703 C   0  0  0  0  0
    6.3636    8.7987    1.0413 C   0  0  0  0  0
    5.9410    7.3845    3.0584 C   0  0  0  0  0
    6.0867    6.3914    0.8056 N   0  0  0  0  0
    5.6564    5.0937    0.7596 C   0  0  0  0  0
    4.2304    4.4396    1.3175 S   0  0  0  0  0
    6.5454    4.2449    0.1342 N   0  0  0  0  0
    7.8210    4.6273   -0.1991 N   0  0  0  0  0
    8.5311    3.6773   -0.7195 C   0  0  0  0  0
    9.9118    3.8397   -1.0939 C   0  0  0  0  0
   10.9289    4.5516   -0.4549 C   0  0  0  0  0
   12.0982    4.1770   -1.1439 C   0  0  0  0  0
   11.8732    3.2926   -2.1065 N   0  0  0  0  0
   10.5211    3.1712   -2.1577 N   0  0  0  0  0
    9.9664    2.4091   -3.2281 C   0  0  0  0  0
    8.6636    2.6002   -3.6938 C   0  0  0  0  0
    8.1630    1.8519   -4.7578 C   0  0  0  0  0
    8.9743    0.9073   -5.3694 C   0  0  0  0  0
   10.2808    0.7071   -4.9435 C   0  0  0  0  0
   10.7824    1.4637   -3.8814 C   0  0  0  0  0
    8.4968    0.1901   -6.3939 F   0  0  0  0  0
    7.8711    3.5544   -3.1929 F   0  0  0  0  0
   10.8792    5.4055    0.7211 C   0  0  0  0  0
    9.8860    5.5994    1.4095 O   0  0  0  0  0
   12.1050    5.9473    0.9959 O   0  0  0  0  0
   12.1493    6.7621    2.1685 C   0  0  0  0  0
    3.4799    7.1270    1.9323 H   0  0  0  0  0
    3.8162    7.8250    0.3394 H   0  0  0  0  0
    3.8411    8.8308    1.7971 H   0  0  0  0  0
    6.1385    8.9713   -0.0178 H   0  0  0  0  0
    6.0876    9.7044    1.5945 H   0  0  0  0  0
    7.4486    8.6712    1.1288 H   0  0  0  0  0
    5.6569    8.2696    3.6385 H   0  0  0  0  0
    7.0151    7.2187    3.2024 H   0  0  0  0  0
    5.4196    6.5240    3.4900 H   0  0  0  0  0
    7.0656    6.4129    0.5207 H   0  0  0  0  0
    6.2676    3.2702    0.0725 H   0  0  0  0  0
    8.0880    2.6808   -0.9049 H   0  0  0  0  0
   13.1197    4.4803   -0.9453 H   0  0  0  0  0
    7.1548    2.0208   -5.1200 H   0  0  0  0  0
   10.9039   -0.0296   -5.4421 H   0  0  0  0  0
   11.8113    1.2950   -3.5640 H   0  0  0  0  0
   11.6562    7.7191    1.9750 H   0  0  0  0  0
   13.2000    6.9524    2.4051 H   0  0  0  0  0
   11.6942    6.2553    3.0255 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 27 44  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
M  END

>  <Chemical Name>
264233-05-8

>  <PubChem CID>
9581011

>  <Formula>
C17H19F2N5O2S

>  <Molecular Weight>
395.429000

>  <IUPAC Name>
methyl 5-[(E)-(tert-butylcarbamothioylhydrazinylidene)methyl]-1-(2,4-difluorophenyl)pyrazole-4-carboxylate

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC(C)(C)NC(=S)NN=CC1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)OC

>  <Isomeric SMILES>
CC(C)(C)NC(=S)N/N=C/C1=C(C=NN1C2=C(C=C(C=C2)F)F)C(=O)OC

>  <InChI Std. ID>
InChI=1S/C17H19F2N5O2S/c1-17(2,3)22-16(27)23-20-9-14-11(15(25)26-4)8-21-24(14)13-6-5-10(18)7-12(13)19/h5-9H,1-4H3,(H2,22,23,27)/b20-9+

>  <InChI Key>
CYNLZIBKERMMOA-AWQFTUOYSA-N

