
 CHEMBL553912

 50 50  0  0  0  0  0  0  0  0999 V2000
    5.1489   -1.4054    4.5255 C   0  0  0  0  0
    5.1557   -0.8657    3.1041 C   0  0  0  0  0
    5.8311    0.5030    3.0300 C   0  0  0  0  0
    5.8199    1.0558    1.6035 C   0  0  0  0  0
    6.5012    2.4237    1.5381 C   0  0  0  0  0
    6.4573    3.0042    0.1221 C   0  0  0  0  0
    7.1596    4.2852    0.0481 N   0  0  0  0  0
    6.3560    5.5102    0.1360 C   0  0  0  0  0
    6.3539    6.0856    1.5553 C   0  0  0  0  0
    5.5181    7.3644    1.6350 C   0  0  0  0  0
    5.5403    7.9535    3.0466 C   0  0  0  0  0
    4.6807    9.2138    3.1375 C   0  0  0  0  0
    4.7165    9.8123    4.5346 C   0  0  0  0  0
    8.5143    4.3793   -0.0673 C   0  0  0  0  0
    9.1977    5.5285   -0.0814 N   0  0  0  0  0
   10.4806    5.1611   -0.1824 N   0  0  0  0  0
   10.6724    3.8143   -0.2543 C   0  0  0  0  0
    9.4027    3.2798   -0.1894 C   0  0  0  0  0
   11.9383    3.1731   -0.3651 C   0  0  0  0  0
   12.1746    1.9790   -0.4488 O   0  0  0  0  0
   12.9419    4.0765   -0.3643 O   0  0  0  0  0
    4.6664   -2.3872    4.5561 H   0  0  0  0  0
    4.6002   -0.7363    5.1961 H   0  0  0  0  0
    6.1684   -1.5154    4.9086 H   0  0  0  0  0
    4.1235   -0.7925    2.7425 H   0  0  0  0  0
    5.6790   -1.5746    2.4520 H   0  0  0  0  0
    6.8658    0.4216    3.3848 H   0  0  0  0  0
    5.3152    1.2034    3.6983 H   0  0  0  0  0
    4.7847    1.1426    1.2518 H   0  0  0  0  0
    6.3335    0.3567    0.9325 H   0  0  0  0  0
    7.5382    2.3295    1.8809 H   0  0  0  0  0
    6.0031    3.1073    2.2339 H   0  0  0  0  0
    5.4099    3.1289   -0.1806 H   0  0  0  0  0
    6.8785    2.2926   -0.5987 H   0  0  0  0  0
    5.3224    5.3047   -0.1698 H   0  0  0  0  0
    6.7230    6.2598   -0.5774 H   0  0  0  0  0
    7.3784    6.2991    1.8815 H   0  0  0  0  0
    5.9498    5.3483    2.2572 H   0  0  0  0  0
    4.4838    7.1448    1.3436 H   0  0  0  0  0
    5.9058    8.1034    0.9235 H   0  0  0  0  0
    6.5735    8.1916    3.3279 H   0  0  0  0  0
    5.1746    7.2077    3.7630 H   0  0  0  0  0
    3.6434    8.9756    2.8746 H   0  0  0  0  0
    5.0351    9.9602    2.4171 H   0  0  0  0  0
    4.3463    9.0984    5.2772 H   0  0  0  0  0
    4.0876   10.7068    4.5799 H   0  0  0  0  0
    5.7358   10.0993    4.8119 H   0  0  0  0  0
   11.1954    5.8810   -0.1972 H   0  0  0  0  0
    9.1657    2.2268   -0.2167 H   0  0  0  0  0
   13.7401    3.5115   -0.4353 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  1  0  0  0
  4 29  1  0  0  0
  4 30  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7 14  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 13 46  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 49  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 50  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL553912

>  <PubChem CID>
11992689

>  <Formula>
C16H29N3O2

>  <Molecular Weight>
295.427000

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

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCCCN(CCCCCC)C1=NNC(=C1)C(=O)O

>  <Isomeric SMILES>
CCCCCCN(CCCCCC)C1=NNC(=C1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C16H29N3O2/c1-3-5-7-9-11-19(12-10-8-6-4-2)15-13-14(16(20)21)17-18-15/h13H,3-12H2,1-2H3,(H,17,18)(H,20,21)

>  <InChI Key>
KREBUSYHTIBYKI-UHFFFAOYSA-N

