1013051
  -OEChem-06181301082D

 50 53  0     0  0  0  0  0  0999 V2000
    2.0000   -2.3426    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301    2.1574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.1574    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260    1.0234    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2260   -0.7087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9284   -2.6574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424    0.9621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8426    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0624   -3.1574    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2260   -0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7260   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7205   -1.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260    0.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.6474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3192   -2.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.6574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7260   -1.5747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3896   -0.9361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8420   -3.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8086   -0.4966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1183   -0.0981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -1.2367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7128   -2.6171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    0.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1890   -1.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4160   -2.1116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2629   -1.8847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8504   -1.3509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8045   -0.4753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9289   -0.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5898   -3.6305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4084   -3.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0941   -2.4977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.5326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 26  1  0  0  0  0
  3 26  1  0  0  0  0
  4 26  1  0  0  0  0
  5 17  2  0  0  0  0
  6 12  1  0  0  0  0
  6 17  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 16  2  0  0  0  0
 10 15  1  0  0  0  0
 10 20  2  0  0  0  0
 11 21  2  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 24  1  0  0  0  0
 15 19  2  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 22  2  0  0  0  0
 18 26  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 25  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
 23 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 25 28  2  0  0  0  0
 25 29  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
 28 30  1  0  0  0  0
 28 47  1  0  0  0  0
 29 31  2  0  0  0  0
 29 48  1  0  0  0  0
 30 32  2  0  0  0  0
 30 49  1  0  0  0  0
 31 32  1  0  0  0  0
 31 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1013051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAEAAAAAAAAAAAAAAAAWLAAAA8QAAAAAAAAFgB/AAAHwBIAAABrAjBnxQ/sJ8IEACqAzd3dACShCsngqQd2CG4ZPiIaPLA3dGUpQhojgLIy7cUgIAOAgAAAAAAAAAEAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4-bromophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-(4-bromophenyl)-N-[(1,5-dimethyl-4-pyrazolyl)methyl]-N-methyl-7-(trifluoromethyl)-2-pyrazolo[1,5-a]pyrimidinecarboxamide

> <PUBCHEM_IUPAC_NAME>
5-(4-bromophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-bromophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-bromophenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-N-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H18BrF3N6O/c1-12-14(10-26-30(12)3)11-29(2)20(32)17-9-19-27-16(13-4-6-15(22)7-5-13)8-18(21(23,24)25)31(19)28-17/h4-10H,11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
HGYOBYLPSCAROW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
506.067756

> <PUBCHEM_MOLECULAR_FORMULA>
C21H18BrF3N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
507.30643

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=NN1C)CN(C)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=C(C=C4)Br)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=NN1C)CN(C)C(=O)C2=NN3C(=CC(=NC3=C2)C4=CC=C(C=C4)Br)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
68.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
506.067756

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  20  8
11  21  8
13  14  8
13  21  8
15  19  8
16  19  8
18  22  8
20  22  8
25  28  8
25  29  8
28  30  8
29  31  8
30  32  8
31  32  8
7  15  8
7  18  8
7  9  8
8  11  8
8  14  8
9  16  8

$$$$