
 CHEMBL3260528

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.5562   -0.1555    0.9472 C   0  0  0  0  0
    2.6318    0.2463    1.9389 C   0  0  0  0  0
    3.1893    1.5098    1.5485 O   0  0  0  0  0
    4.2865    1.4555    0.7427 C   0  0  0  0  0
    4.7871    0.4127    0.3303 O   0  0  0  0  0
    4.7241    2.8576    0.2662 C   0  0  0  0  0
    4.0372    3.0030   -1.1175 C   0  0  0  0  0
    4.1858    3.9874    1.2063 C   0  0  0  0  0
    4.6555    5.3949    0.8932 C   0  0  0  0  0
    3.9365    6.2077    0.0060 C   0  0  0  0  0
    4.3781    7.4980   -0.2930 C   0  0  0  0  0
    5.5405    7.9924    0.2942 C   0  0  0  0  0
    6.2548    7.2019    1.1908 C   0  0  0  0  0
    5.8103    5.9144    1.4951 C   0  0  0  0  0
    6.2648    2.8331    0.1791 C   0  0  0  0  0
    6.9637    2.9890   -0.9644 C   0  0  0  0  0
    8.4437    2.9651   -0.8544 C   0  0  0  0  0
    9.1290    2.8616    0.2399 N   0  0  0  0  0
    8.4011    2.7343    1.3942 C   0  0  0  0  0
    8.7762    2.7035    2.7278 C   0  0  0  0  0
    7.5680    2.4888    3.4209 C   0  0  0  0  0
    6.5029    2.4378    2.6242 N   0  0  0  0  0
    6.9962    2.6509    1.3757 N   0  0  0  0  0
   10.1276    2.8771    3.2453 C   0  0  0  0  0
   10.5040    2.2713    4.4523 C   0  0  0  0  0
   11.7823    2.4788    4.9757 C   0  0  0  0  0
   12.7017    3.2872    4.3118 C   0  0  0  0  0
   12.3402    3.8946    3.1126 C   0  0  0  0  0
   11.0610    3.6928    2.5866 C   0  0  0  0  0
   12.2247    1.7345    6.4639 Cl  0  0  0  0  0
    1.0997   -1.1077    1.2311 H   0  0  0  0  0
    1.9686   -0.2491   -0.0627 H   0  0  0  0  0
    0.7743    0.6100    0.9004 H   0  0  0  0  0
    3.4011   -0.5285    2.0300 H   0  0  0  0  0
    2.1900    0.3801    2.9315 H   0  0  0  0  0
    4.2769    2.1619   -1.7798 H   0  0  0  0  0
    4.3314    3.9226   -1.6334 H   0  0  0  0  0
    2.9452    3.0157   -1.0141 H   0  0  0  0  0
    4.4116    3.7733    2.2580 H   0  0  0  0  0
    3.0861    3.9946    1.1790 H   0  0  0  0  0
    3.0210    5.8448   -0.4557 H   0  0  0  0  0
    3.8115    8.1198   -0.9811 H   0  0  0  0  0
    5.8838    8.9969    0.0623 H   0  0  0  0  0
    7.1552    7.5887    1.6610 H   0  0  0  0  0
    6.3713    5.3256    2.2170 H   0  0  0  0  0
    6.5421    3.1358   -1.9477 H   0  0  0  0  0
    8.9841    3.0558   -1.8116 H   0  0  0  0  0
    7.4167    2.3881    4.4883 H   0  0  0  0  0
    9.8111    1.6304    4.9908 H   0  0  0  0  0
   13.6950    3.4481    4.7215 H   0  0  0  0  0
   13.0480    4.5288    2.5848 H   0  0  0  0  0
   10.8009    4.1926    1.6556 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6 15  1  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 42  1  0  0  0
 12 13  1  0  0  0
 12 43  1  0  0  0
 13 14  2  0  0  0
 13 44  1  0  0  0
 14 45  1  0  0  0
 15 16  2  0  0  0
 15 23  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 17 18  2  0  0  0
 17 47  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 24  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 50  1  0  0  0
 28 29  2  0  0  0
 28 51  1  0  0  0
 29 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3260528

>  <PubChem CID>
66964756

>  <Formula>
C24H22ClN3O2

>  <Molecular Weight>
419.909000

>  <IUPAC Name>
ethyl 2-[3-(3-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7-yl]-2-methyl-3-phenylpropanoate

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCOC(=O)C(C)(CC1=CC=CC=C1)C2=CC=NC3=C(C=NN23)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CCOC(=O)C(C)(CC1=CC=CC=C1)C2=CC=NC3=C(C=NN23)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C24H22ClN3O2/c1-3-30-23(29)24(2,15-17-8-5-4-6-9-17)21-12-13-26-22-20(16-27-28(21)22)18-10-7-11-19(25)14-18/h4-14,16H,3,15H2,1-2H3

>  <InChI Key>
AANQFGKCUNPFMY-UHFFFAOYSA-N

