
 CHEMBL331539

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.9152    1.4864   -1.6390 C   0  0  0  0  0
    2.4357    1.5171   -1.6572 C   0  0  0  0  0
    3.0122    1.2842   -0.2591 C   0  0  0  0  0
    4.4909    1.3738   -0.2538 N   0  0  0  0  0
    5.1648    0.0592   -0.3455 C   0  0  0  0  0
    5.6418   -0.2291   -1.7703 C   0  0  0  0  0
    6.3424   -1.5763   -1.8570 C   0  0  0  0  0
    5.2088    2.6111   -0.1361 C   0  0  0  0  0
    6.5587    2.6492   -0.0790 C   0  0  0  0  0
    7.2394    3.9665    0.0475 C   0  0  0  0  0
    6.6387    5.1141    0.0838 N   0  0  0  0  0
    5.2730    5.0929    0.0076 C   0  0  0  0  0
    4.3533    6.1293   -0.0120 C   0  0  0  0  0
    3.0933    5.4900   -0.0827 C   0  0  0  0  0
    3.2010    4.1615   -0.0965 N   0  0  0  0  0
    4.5401    3.8892   -0.0758 N   0  0  0  0  0
    1.7419    6.1019   -0.1549 C   0  0  0  0  0
    4.7061    7.5435    0.0268 C   0  0  0  0  0
    5.7795    8.0364   -0.7301 C   0  0  0  0  0
    6.1163    9.3939   -0.6994 C   0  0  0  0  0
    5.3755   10.2815    0.0842 C   0  0  0  0  0
    4.3016    9.8024    0.8397 C   0  0  0  0  0
    3.9724    8.4418    0.8135 C   0  0  0  0  0
    5.7194   11.6717    0.1157 C   0  0  0  0  0
    5.9961   12.8008    0.1398 N   0  0  0  0  0
    8.7460    3.9644    0.1314 C   0  0  0  0  0
    0.5205    1.6638   -2.6443 H   0  0  0  0  0
    0.5134    2.2573   -0.9740 H   0  0  0  0  0
    0.5489    0.5123   -1.2988 H   0  0  0  0  0
    2.7731    2.4722   -2.0722 H   0  0  0  0  0
    2.7913    0.7423   -2.3439 H   0  0  0  0  0
    2.6955    0.2884    0.0776 H   0  0  0  0  0
    2.5764    1.9537    0.4886 H   0  0  0  0  0
    4.4903   -0.7450   -0.0267 H   0  0  0  0  0
    6.0016    0.0121    0.3613 H   0  0  0  0  0
    6.3257    0.5531   -2.1171 H   0  0  0  0  0
    4.7930   -0.2305   -2.4612 H   0  0  0  0  0
    7.2272   -1.6008   -1.2131 H   0  0  0  0  0
    6.6642   -1.7707   -2.8849 H   0  0  0  0  0
    5.6724   -2.3871   -1.5531 H   0  0  0  0  0
    7.1892    1.7754   -0.1189 H   0  0  0  0  0
    1.0036    5.3910   -0.5407 H   0  0  0  0  0
    1.7410    6.9716   -0.8189 H   0  0  0  0  0
    1.4148    6.4197    0.8398 H   0  0  0  0  0
    6.3700    7.3632   -1.3494 H   0  0  0  0  0
    6.9609    9.7443   -1.2901 H   0  0  0  0  0
    3.7176   10.4805    1.4584 H   0  0  0  0  0
    3.1468    8.0936    1.4295 H   0  0  0  0  0
    9.1484    2.9492    0.1675 H   0  0  0  0  0
    9.0586    4.4984    1.0340 H   0  0  0  0  0
    9.1550    4.4770   -0.7444 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  8  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  2  0  0  0
  8 16  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 18  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 17 42  1  0  0  0
 17 43  1  0  0  0
 17 44  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 45  1  0  0  0
 20 21  2  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 47  1  0  0  0
 23 48  1  0  0  0
 24 25  3  0  0  0
 26 49  1  0  0  0
 26 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL331539

>  <PubChem CID>
44347236

>  <Formula>
C21H25N5

>  <Molecular Weight>
347.466000

>  <IUPAC Name>
4-[7-(dipropylamino)-2,5-dimethylpyrazolo[1,5-a]pyrimidin-3-yl]benzonitrile

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCN(CCC)C1=CC(=NC2=C(C(=NN12)C)C3=CC=C(C=C3)C#N)C

>  <Isomeric SMILES>
CCCN(CCC)C1=CC(=NC2=C(C(=NN12)C)C3=CC=C(C=C3)C#N)C

>  <InChI Std. ID>
InChI=1S/C21H25N5/c1-5-11-25(12-6-2)19-13-15(3)23-21-20(16(4)24-26(19)21)18-9-7-17(14-22)8-10-18/h7-10,13H,5-6,11-12H2,1-4H3

>  <InChI Key>
AAXYOUKKRCNYBM-UHFFFAOYSA-N

