
 CHEMBL552399

 29 29  0  0  0  0  0  0  0  0999 V2000
    0.8258    1.8631   -1.6427 C   0  0  0  0  0
    2.3443    1.9582   -1.6080 C   0  0  0  0  0
    2.9189    1.2622   -0.3680 C   0  0  0  0  0
    4.4519    1.3464   -0.2117 C   0  0  0  0  0
    5.1962    0.7943   -1.4264 C   0  0  0  0  0
    4.8418    2.7287    0.0404 N   0  0  0  0  0
    5.9789    3.0435    0.6903 C   0  0  0  0  0
    6.8194    2.1968    1.2817 N   0  0  0  0  0
    7.7860    2.9853    1.7763 N   0  0  0  0  0
    7.5946    4.3166    1.5366 C   0  0  0  0  0
    6.4179    4.3785    0.8204 C   0  0  0  0  0
    8.4950    5.3209    1.9910 C   0  0  0  0  0
    9.5282    5.1507    2.6170 O   0  0  0  0  0
    8.0792    6.5562    1.6520 O   0  0  0  0  0
    0.4357    2.3703   -2.5311 H   0  0  0  0  0
    0.3826    2.3362   -0.7606 H   0  0  0  0  0
    0.4984    0.8192   -1.6761 H   0  0  0  0  0
    2.6251    3.0162   -1.6228 H   0  0  0  0  0
    2.7429    1.5015   -2.5200 H   0  0  0  0  0
    2.6303    0.2035   -0.3971 H   0  0  0  0  0
    2.4496    1.6876    0.5288 H   0  0  0  0  0
    4.7054    0.7264    0.6589 H   0  0  0  0  0
    5.0680    1.4304   -2.3084 H   0  0  0  0  0
    4.8464   -0.2140   -1.6718 H   0  0  0  0  0
    6.2722    0.7325   -1.2299 H   0  0  0  0  0
    4.4050    3.4243   -0.5511 H   0  0  0  0  0
    8.5565    2.5547    2.2776 H   0  0  0  0  0
    5.9381    5.2739    0.4519 H   0  0  0  0  0
    8.7673    7.1443    2.0230 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 20  1  0  0  0
  3 21  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  5 23  1  0  0  0
  5 24  1  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 26  1  0  0  0
  7  8  2  0  0  0
  7 11  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 11 28  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 29  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL552399

>  <PubChem CID>
11992588

>  <Formula>
C9H15N3O2

>  <Molecular Weight>
197.238000

>  <IUPAC Name>
3-(pentan-2-ylamino)-1H-pyrazole-5-carboxylic acid

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC(C)NC1=NNC(=C1)C(=O)O

>  <Isomeric SMILES>
CCCC(C)NC1=NNC(=C1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C9H15N3O2/c1-3-4-6(2)10-8-5-7(9(13)14)11-12-8/h5-6H,3-4H2,1-2H3,(H,13,14)(H2,10,11,12)

>  <InChI Key>
JATOMRITRJKYLG-UHFFFAOYSA-N

