
 CHEMBL561720

 34 36  0  0  0  0  0  0  0  0999 V2000
   -0.4056   -2.0790    0.9256 C   0  0  0  0  0
    0.6163   -2.8500    1.7113 C   0  0  0  0  0
    1.0661   -1.8301    0.6938 C   0  0  0  0  0
    1.6717   -0.5213    1.1218 C   0  0  0  0  0
    3.1075   -0.4953    0.8423 N   0  0  0  0  0
    3.5531    0.4358   -0.1890 C   0  0  0  0  0
    3.4960   -0.2189   -1.5383 C   0  0  0  0  0
    2.4582    0.1910   -2.5543 C   0  0  0  0  0
    3.8987    0.5633   -2.7643 C   0  0  0  0  0
    3.9817   -1.0353    1.7361 C   0  0  0  0  0
    3.6568   -1.5289    2.9346 N   0  0  0  0  0
    4.8227   -1.9042    3.4790 N   0  0  0  0  0
    5.9072   -1.6830    2.6801 C   0  0  0  0  0
    5.3801   -1.1511    1.5226 C   0  0  0  0  0
    7.2398   -1.9769    3.0810 C   0  0  0  0  0
    7.5984   -2.4520    4.1456 O   0  0  0  0  0
    8.1328   -1.6467    2.1267 O   0  0  0  0  0
   -0.9569   -2.6057    0.1551 H   0  0  0  0  0
   -0.9843   -1.3273    1.4502 H   0  0  0  0  0
    0.7627   -3.8970    1.4739 H   0  0  0  0  0
    0.7436   -2.6149    2.7623 H   0  0  0  0  0
    1.4815   -2.1901   -0.2401 H   0  0  0  0  0
    1.4673   -0.3078    2.1789 H   0  0  0  0  0
    1.1616    0.2720    0.5614 H   0  0  0  0  0
    4.5741    0.7922   -0.0098 H   0  0  0  0  0
    2.9371    1.3441   -0.1708 H   0  0  0  0  0
    3.8014   -1.2591   -1.5047 H   0  0  0  0  0
    1.7625    0.9829   -2.3012 H   0  0  0  0  0
    2.0353   -0.5823   -3.1854 H   0  0  0  0  0
    4.4520    0.0406   -3.5367 H   0  0  0  0  0
    4.1796    1.6039   -2.6475 H   0  0  0  0  0
    4.8188   -2.2989    4.4128 H   0  0  0  0  0
    5.9480   -0.8686    0.6480 H   0  0  0  0  0
    8.9959   -1.8820    2.5242 H   0  0  0  0  0
  1  3  1  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  2 21  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  1  0  0  0
  4 23  1  0  0  0
  4 24  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 25  1  0  0  0
  6 26  1  0  0  0
  7  9  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 30  1  0  0  0
  9 31  1  0  0  0
 10 11  2  0  0  0
 10 14  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 33  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL561720

>  <PubChem CID>
45268162

>  <Formula>
C12H17N3O2

>  <Molecular Weight>
235.287000

>  <IUPAC Name>
3-[bis(cyclopropylmethyl)amino]-1H-pyrazole-5-carboxylic acid

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC1CN(CC2CC2)C3=NNC(=C3)C(=O)O

>  <Isomeric SMILES>
C1CC1CN(CC2CC2)C3=NNC(=C3)C(=O)O

>  <InChI Std. ID>
InChI=1S/C12H17N3O2/c16-12(17)10-5-11(14-13-10)15(6-8-1-2-8)7-9-3-4-9/h5,8-9H,1-4,6-7H2,(H,13,14)(H,16,17)

>  <InChI Key>
CDDOJXWJDQIPGT-UHFFFAOYSA-N

