146674173
  -OEChem-07152006022D

 29 30  0     0  0  0  0  0  0999 V2000
    7.5468    2.0854    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    3.4514    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.8174    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.2510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -3.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.6419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468   -0.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    2.9514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    0.0340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -0.6563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -2.1312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -1.4409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.1686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -3.4580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -1.0354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -0.3586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    1.2614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -3.8174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 18  1  0  0  0  0
  3 18  1  0  0  0  0
  4 13  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5 14  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 12 16  2  0  0  0  0
 12 24  1  0  0  0  0
 13 17  2  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 17  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146674173

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIYAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHwAYAAAADATBmhQ8hpBjBACiAjBnQACSDAAgoAAYuaAmTJgMJqKE8VqAtCAkyBEI6AeQwPAOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazole

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1<I>H</I>-pyrazole

> <PUBCHEM_IUPAC_NAME>
4-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[2-[3-(trifluoromethyloxy)phenyl]ethyl]-1H-pyrazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[2-[3-(trifluoromethoxy)phenyl]ethyl]-1H-pyrazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11F3N2O/c13-12(14,15)18-11-3-1-2-9(6-11)4-5-10-7-16-17-8-10/h1-3,6-8H,4-5H2,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
HWDRKLVUTLYNPL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
256.082347

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11F3N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
256.22

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)OC(F)(F)F)CCC2=CNN=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)OC(F)(F)F)CCC2=CNN=C2

> <PUBCHEM_CACTVS_TPSA>
37.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
256.082347

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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  14  8
10  15  8
11  13  8
12  16  8
13  17  8
16  17  8
5  14  8
5  6  8
6  15  8
9  11  8
9  12  8

$$$$
