
 CHEMBL127387

 29 30  0  0  0  0  0  0  0  0999 V2000
    2.8451   -1.1240    0.3243 C   0  0  0  0  0
    2.2016    0.1440    0.2920 O   0  0  0  0  0
    3.0049    1.2401    0.1392 C   0  0  0  0  0
    2.3249    2.4568    0.0522 C   0  0  0  0  0
    3.0221    3.6534   -0.1310 C   0  0  0  0  0
    4.4179    3.6473   -0.2389 C   0  0  0  0  0
    5.0993    2.4282   -0.1225 C   0  0  0  0  0
    4.3973    1.2324    0.0648 C   0  0  0  0  0
    5.1795    4.9335   -0.4590 C   0  0  0  0  0
    5.6434    5.6136    0.7847 C   0  0  0  0  0
    6.3390    6.7912    0.9558 C   0  0  0  0  0
    6.5004    6.9516    2.3585 C   0  0  0  0  0
    5.9391    5.9186    3.0156 N   0  0  0  0  0
    5.4315    5.1373    2.0494 N   0  0  0  0  0
    7.1734    8.0697    3.0249 C   0  0  0  0  0
    7.7028    9.0144    2.4480 O   0  0  0  0  0
    7.1874    8.0235    4.3791 O   0  0  0  0  0
    2.0680   -1.8932    0.3696 H   0  0  0  0  0
    3.4665   -1.2219    1.2204 H   0  0  0  0  0
    3.4307   -1.2989   -0.5847 H   0  0  0  0  0
    1.2392    2.4710    0.1178 H   0  0  0  0  0
    2.4652    4.5855   -0.2024 H   0  0  0  0  0
    6.1856    2.3991   -0.1879 H   0  0  0  0  0
    4.9685    0.3133    0.1411 H   0  0  0  0  0
    4.5517    5.6274   -1.0332 H   0  0  0  0  0
    6.0471    4.7264   -1.0991 H   0  0  0  0  0
    6.6877    7.4626    0.1823 H   0  0  0  0  0
    4.9479    4.2863    2.3233 H   0  0  0  0  0
    7.6626    8.8375    4.6326 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  9 10  1  0  0  0
  9 25  1  0  0  0
  9 26  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  2  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 14 28  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL127387

>  <PubChem CID>
10922388

>  <Formula>
C12H12N2O3

>  <Molecular Weight>
232.239000

>  <IUPAC Name>
5-[(4-methoxyphenyl)methyl]-1H-pyrazole-3-carboxylic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
COC1=CC=C(C=C1)CC2=CC(=NN2)C(=O)O

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CC2=CC(=NN2)C(=O)O

>  <InChI Std. ID>
InChI=1S/C12H12N2O3/c1-17-10-4-2-8(3-5-10)6-9-7-11(12(15)16)14-13-9/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)

>  <InChI Key>
NAFKZOYOVTVMPV-UHFFFAOYSA-N

