
 CHEMBL562933

 44 44  0  0  0  0  0  0  0  0999 V2000
    4.8220   -1.8572    1.6928 C   0  0  0  0  0
    4.2457   -0.8325    0.7106 C   0  0  0  0  0
    2.7269   -0.7650    0.8705 C   0  0  0  0  0
    4.9187    0.5329    0.9380 C   0  0  0  0  0
    4.5546    1.5936   -0.1143 C   0  0  0  0  0
    5.2108    2.8701    0.1950 N   0  0  0  0  0
    4.3692    4.0673    0.2401 C   0  0  0  0  0
    3.8894    4.3303    1.6705 C   0  0  0  0  0
    3.1175    5.6553    1.8145 C   0  0  0  0  0
    1.8084    5.6530    1.0237 C   0  0  0  0  0
    2.8301    5.9333    3.2915 C   0  0  0  0  0
    6.5616    2.9762    0.0841 C   0  0  0  0  0
    7.3475    2.1476   -0.6072 N   0  0  0  0  0
    8.5911    2.5878   -0.3709 N   0  0  0  0  0
    8.6516    3.6440    0.4910 C   0  0  0  0  0
    7.3343    3.9486    0.7634 C   0  0  0  0  0
    9.8796    4.1952    0.9533 C   0  0  0  0  0
   11.0055    3.8568    0.6261 O   0  0  0  0  0
    9.6777    5.1665    1.8646 O   0  0  0  0  0
    5.9046   -1.9583    1.5596 H   0  0  0  0  0
    4.3751   -2.8444    1.5354 H   0  0  0  0  0
    4.6351   -1.5613    2.7309 H   0  0  0  0  0
    4.4731   -1.1765   -0.3061 H   0  0  0  0  0
    2.4488   -0.3336    1.8381 H   0  0  0  0  0
    2.2840   -1.7648    0.8070 H   0  0  0  0  0
    2.2706   -0.1589    0.0824 H   0  0  0  0  0
    6.0049    0.3812    0.9399 H   0  0  0  0  0
    4.6650    0.9105    1.9371 H   0  0  0  0  0
    3.4684    1.7328   -0.1136 H   0  0  0  0  0
    4.8235    1.2542   -1.1220 H   0  0  0  0  0
    3.5116    3.9368   -0.4303 H   0  0  0  0  0
    4.9098    4.9421   -0.1425 H   0  0  0  0  0
    4.7567    4.3530    2.3423 H   0  0  0  0  0
    3.2655    3.4933    2.0095 H   0  0  0  0  0
    3.7452    6.4727    1.4370 H   0  0  0  0  0
    1.1754    4.8056    1.3073 H   0  0  0  0  0
    1.9938    5.5955   -0.0531 H   0  0  0  0  0
    1.2426    6.5732    1.2053 H   0  0  0  0  0
    2.2087    5.1458    3.7309 H   0  0  0  0  0
    2.3064    6.8874    3.4137 H   0  0  0  0  0
    3.7617    5.9910    3.8646 H   0  0  0  0  0
    9.3685    2.1007   -0.8011 H   0  0  0  0  0
    6.9875    4.7271    1.4273 H   0  0  0  0  0
   10.5823    5.4331    2.1272 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3 24  1  0  0  0
  3 25  1  0  0  0
  3 26  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5 29  1  0  0  0
  5 30  1  0  0  0
  6 12  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 31  1  0  0  0
  7 32  1  0  0  0
  8  9  1  0  0  0
  8 33  1  0  0  0
  8 34  1  0  0  0
  9 11  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 39  1  0  0  0
 11 40  1  0  0  0
 11 41  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 43  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL562933

>  <PubChem CID>
45271541

>  <Formula>
C14H25N3O2

>  <Molecular Weight>
267.373000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)CCN(CCC(C)C)C1=NNC(=C1)C(=O)O

>  <Isomeric SMILES>
CC(C)CCN(CCC(C)C)C1=NNC(=C1)C(=O)O

>  <InChI Std. ID>
InChI=1S/C14H25N3O2/c1-10(2)5-7-17(8-6-11(3)4)13-9-12(14(18)19)15-16-13/h9-11H,5-8H2,1-4H3,(H,15,16)(H,18,19)

>  <InChI Key>
GPNCYCRENCHIDB-UHFFFAOYSA-N

