
 CHEMBL245457

 20 20  0  0  0  0  0  0  0  0999 V2000
    2.3792    2.3751   -2.1498 C   0  0  0  0  0
    3.7377    2.1191   -1.6882 N   0  0  0  0  0
    3.7266    1.4507   -0.3911 C   0  0  0  0  0
    5.1223    1.1957    0.0356 C   0  0  0  0  0
    5.8252    1.5224    1.1732 C   0  0  0  0  0
    7.1267    0.9761    0.9945 C   0  0  0  0  0
    7.2150    0.3457   -0.1928 N   0  0  0  0  0
    6.0033    0.5055   -0.7481 N   0  0  0  0  0
    8.2358    1.0675    1.9486 C   0  0  0  0  0
    8.1838    1.6396    3.0301 O   0  0  0  0  0
    9.3876    0.4611    1.5693 O   0  0  0  0  0
    2.4138    2.8864   -3.1168 H   0  0  0  0  0
    1.8300    3.0145   -1.4508 H   0  0  0  0  0
    1.8269    1.4404   -2.2909 H   0  0  0  0  0
    4.2225    3.0120   -1.5851 H   0  0  0  0  0
    3.1940    0.4941   -0.4564 H   0  0  0  0  0
    3.2169    2.0692    0.3574 H   0  0  0  0  0
    5.4659    2.0762    2.0302 H   0  0  0  0  0
    5.8368    0.1368   -1.6796 H   0  0  0  0  0
    9.9919    0.6284    2.3174 H   0  0  0  0  0
  1  2  1  0  0  0
  1 12  1  0  0  0
  1 13  1  0  0  0
  1 14  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  3 17  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  6  7  2  0  0  0
  6  9  1  0  0  0
  7  8  1  0  0  0
  8 19  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 20  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL245457

>  <PubChem CID>
44441307

>  <Formula>
C6H9N3O2

>  <Molecular Weight>
155.157000

>  <IUPAC Name>
5-(methylaminomethyl)-1H-pyrazole-3-carboxylic acid

>  <XlogP>
-2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CNCC1=CC(=NN1)C(=O)O

>  <Isomeric SMILES>
CNCC1=CC(=NN1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C6H9N3O2/c1-7-3-4-2-5(6(10)11)9-8-4/h2,7H,3H2,1H3,(H,8,9)(H,10,11)

>  <InChI Key>
AGJMPGGGDIEZPV-UHFFFAOYSA-N

