146674174
  -OEChem-07152006012D

 28 29  0     0  0  0  0  0  0999 V2000
    5.1808    2.6344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    3.6344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1808    2.6344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -3.0680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.8656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.3656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0468    0.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782   -2.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691   -1.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    0.2170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -0.4732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608   -1.9482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593   -1.2579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7778    1.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.9856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837    1.4444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5837   -0.1756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9389   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402   -0.8524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2478   -3.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4 15  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 15  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  2  0  0  0  0
 12 23  1  0  0  0  0
 13 14  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146674174

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
242

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzAYAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHQAYAAAADADBGhQ8gJBjAACiAjBnQACSBAAggAAYuaAgRJgIIKKA0VCApAAgiAAIyAcQgMAOAAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H11F3N2/c13-12(14,15)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>
WNTSETLBCWDOKH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
240.087433

> <PUBCHEM_MOLECULAR_FORMULA>
C12H11F3N2

> <PUBCHEM_MOLECULAR_WEIGHT>
240.22

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

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

> <PUBCHEM_CACTVS_TPSA>
28.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
240.087433

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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  11  8
11  13  8
12  14  8
13  14  8
4  15  8
4  5  8
5  16  8
8  10  8
8  12  8
9  15  8
9  16  8

$$$$
