
 MLS000701132

 32 33  0  0  0  0  0  0  0  0999 V2000
    0.8789    1.5406    1.4492 C   0  0  0  0  0
    1.7498    0.3617    1.2184 C   0  0  0  0  0
    1.5396   -0.7701    1.8959 N   0  0  0  0  0
    2.4905   -1.6087    1.4388 N   0  0  0  0  0
    3.3225   -1.0548    0.4900 C   0  0  0  0  0
    2.8440    0.2351    0.3305 C   0  0  0  0  0
    3.3955    1.4643   -0.7085 Cl  0  0  0  0  0
    4.4152   -1.7682   -0.1300 C   0  0  0  0  0
    4.5686   -2.9823   -0.0247 O   0  0  0  0  0
    5.3052   -1.0016   -0.8392 N   0  0  0  0  0
    6.4495   -1.5930   -1.4869 C   0  0  0  0  0
    7.3211   -0.5387   -2.1139 C   0  0  0  0  0
    7.0963   -0.1232   -3.4344 C   0  0  0  0  0
    7.8953    0.8675   -4.0102 C   0  0  0  0  0
    8.9159    1.4540   -3.2651 C   0  0  0  0  0
    9.1414    1.0626   -1.9473 C   0  0  0  0  0
    8.3429    0.0721   -1.3714 C   0  0  0  0  0
    9.9017    2.6719   -3.9758 Cl  0  0  0  0  0
    2.5562   -2.9438    1.9944 C   0  0  0  0  0
    1.4791    2.4118    1.7311 H   0  0  0  0  0
    0.1578    1.3571    2.2529 H   0  0  0  0  0
    0.3175    1.7843    0.5415 H   0  0  0  0  0
    5.1573   -0.0034   -0.9234 H   0  0  0  0  0
    6.0940   -2.3042   -2.2424 H   0  0  0  0  0
    7.0152   -2.1728   -0.7481 H   0  0  0  0  0
    6.2986   -0.5722   -4.0236 H   0  0  0  0  0
    7.7163    1.1760   -5.0369 H   0  0  0  0  0
    9.9345    1.5232   -1.3644 H   0  0  0  0  0
    8.5238   -0.2238   -0.3395 H   0  0  0  0  0
    2.2801   -3.6558    1.2132 H   0  0  0  0  0
    1.8558   -3.0233    2.8304 H   0  0  0  0  0
    3.5703   -3.1237    2.3589 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  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 19  1  0  0  0
  5  6  2  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  1  0  0  0
 11 24  1  0  0  0
 11 25  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 26  1  0  0  0
 14 15  2  0  0  0
 14 27  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 28  1  0  0  0
 17 29  1  0  0  0
 19 30  1  0  0  0
 19 31  1  0  0  0
 19 32  1  0  0  0
M  END

>  <Chemical Name>
MLS000701132

>  <PubChem CID>
1231799

>  <Formula>
C13H13Cl2N3O

>  <Molecular Weight>
298.167000

>  <IUPAC Name>
4-chloro-N-[(4-chlorophenyl)methyl]-2,5-dimethylpyrazole-3-carboxamide

>  <XlogP>
3.000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)Cl)C

>  <Isomeric SMILES>
CC1=NN(C(=C1Cl)C(=O)NCC2=CC=C(C=C2)Cl)C

>  <InChI Std. ID>
InChI=1S/C13H13Cl2N3O/c1-8-11(15)12(18(2)17-8)13(19)16-7-9-3-5-10(14)6-4-9/h3-6H,7H2,1-2H3,(H,16,19)

>  <InChI Key>
HYNPQFXPTKAQCU-UHFFFAOYSA-N

