4-(4-Chloro-5-methyl-3-trifluoromethyl-1H-pyrazol-1-yl)-6-(prop-2-ynyloxy)pyrimidine

The molecule of the title compound, C12H8ClF3N4O, is twisted as indicated by the C—O—C—C torsion angle of 76.9 (3)°. Moreover, the trifluoromethyl group shows rotational disorder of the F atoms, with site-occupancy factors of 0.653 (6) and 0.347 (6). The dihedral angle between the rings is 1.88 (12) Å.

The molecule of the title compound, C 12 H 8 ClF 3 N 4 O, is twisted as indicated by the C-O-C-C torsion angle of 76.9 (3) . Moreover, the trifluoromethyl group shows rotational disorder of the F atoms, with site-occupancy factors of 0.653 (6) and 0.347 (6). The dihedral angle between the rings is 1.88 (12) Å .

Experimental
The title compound (0.15 g) was dissolved in the mixed solvent of ethanol and acetone (25 mL) at room temperature.
Colorless single crystals of compound (I) were obtained through slow evaporation after two weeks.

Refinement
The trifluoromethyl group shows rotational disorder of the F atoms, with site occupancy factors of 0.653 (6) and 0.347 (6).All the hydrogen atoms were placed at their geometrical position with C-H = 0.93-0.98Å and U iso (H) = 1.2-1.5U eq (C). Fig. 1. The structure of the title compound with labeling scheme; displacement ellipsoids are shown at the 30% probability level and atoms F1', F2' and F3' representing the smaller fraction of the disordered trifluoromethyl group have been excluded.

Special details
Geometry. All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes.
Refinement. Refinement of F 2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F 2 , conventional R-factors R are based on F, with F set to zero for negative F 2 . The threshold expression of F 2 > σ(F 2 ) is used only for calculating Rfactors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F 2 are statistically about twice as large as those based on F, and R-factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å 2 )
x y z U iso */U eq Occ.