
 CHEMBL394441

 25 26  0  0  0  0  0  0  0  0999 V2000
   -1.0888   -0.6017    1.3918 C   0  0  0  0  0
    0.2797   -0.3902    1.2112 C   0  0  0  0  0
    0.8950   -0.7096   -0.0086 C   0  0  0  0  0
    0.1142   -1.2474   -1.0441 C   0  0  0  0  0
   -1.2516   -1.4578   -0.8563 C   0  0  0  0  0
   -1.8557   -1.1370    0.3572 C   0  0  0  0  0
   -2.1967   -2.1219   -2.1312 Cl  0  0  0  0  0
    2.3793   -0.4942   -0.2015 C   0  0  0  0  0
    3.1717   -1.7551   -0.2763 C   0  0  0  0  0
    4.3215   -2.0674   -0.9683 C   0  0  0  0  0
    4.6242   -3.4161   -0.6346 C   0  0  0  0  0
    3.7069   -3.9042    0.2222 N   0  0  0  0  0
    2.8509   -2.8902    0.4165 N   0  0  0  0  0
    5.7647   -4.1910   -1.1311 C   0  0  0  0  0
    6.6164   -3.7674   -1.9038 O   0  0  0  0  0
    5.8492   -5.4658   -0.6787 O   0  0  0  0  0
   -1.5585   -0.3464    2.3389 H   0  0  0  0  0
    0.8611    0.0311    2.0297 H   0  0  0  0  0
    0.5747   -1.5057   -1.9957 H   0  0  0  0  0
   -2.9204   -1.2995    0.5023 H   0  0  0  0  0
    2.7772    0.1215    0.6152 H   0  0  0  0  0
    2.5258    0.0917   -1.1181 H   0  0  0  0  0
    4.8848   -1.4212   -1.6285 H   0  0  0  0  0
    2.0555   -3.0445    1.0291 H   0  0  0  0  0
    6.6529   -5.8106   -1.1120 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  2  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5  7  1  0  0  0
  6 20  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
 10 11  1  0  0  0
 10 23  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 13 24  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL394441

>  <PubChem CID>
11776293

>  <Formula>
C11H9ClN2O2

>  <Molecular Weight>
236.655000

>  <IUPAC Name>
5-[(3-chlorophenyl)methyl]-1H-pyrazole-3-carboxylic acid

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC(=CC(=C1)Cl)CC2=CC(=NN2)C(=O)O

>  <Isomeric SMILES>
C1=CC(=CC(=C1)Cl)CC2=CC(=NN2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C11H9ClN2O2/c12-8-3-1-2-7(4-8)5-9-6-10(11(15)16)14-13-9/h1-4,6H,5H2,(H,13,14)(H,15,16)

>  <InChI Key>
UYMDSFKYOCEPFN-UHFFFAOYSA-N

