Structure details of probe IPP/CNRS-A017 and control IPP/CNRS-A019
| IPP/CNRS-A017 | IPP/CNRS-A019 | |
|---|---|---|
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| IUPAC name | 1-(5-cyclopropyl-3-fluoro-pyridin-2-yl)-4-(2,6-difluoro-phenoxy)-5-methyl-3-(1-methyl-ethoxy)-1H-pyrazole | 1-(5-cyclopropyl-pyridin-2-yl)-4-(4-fluoro-phenoxy)-5-methyl-3-(1-methyl-ethoxy)-1H-pyrazole |
| Molecular weight | 403.2 g/mol | 367.2 g/mol |
| SMILES | CC(C)Oc1c(c(C)n(c2c(cc(cn2)C2CC2)F)n1)Oc1c(cccc1F)F | CC(C)Oc1c(c(C)n(c2ccc(cn2)C2CC2)n1)Oc1ccc(cc1)F |
| InChi | InChI=1S/C21H20F3N3O2/c1-11(2)28-21-18(29-19-15(22)5-4-6-16(19)23)12(3)27(26-21)20-17(24)9-14(10-25-20)13-7-8-13/h4-6,9-11,13H,7-8H2,1-3H3 | InChI=1S/C21H22FN3O2/c1-13(2)26-21-20(27-18-9-7-17(22)8-10-18)14(3)25(24-21)19-11-6-16(12-23-19)15-4-5-15/h6-13,15H,4-5H2,1-3H3 |
| InChi key | JNAABFZPXJJMPX-UHFFFAOYSA-N | RDNHAVKDNYIJLE-UHFFFAOYSA-N |
| Molecular formular | C21H20F3N3O2 | C21H22FN3O2 |
| Number of chiral centres | 0 | 0 |
| Number of rotational bonds | 6 | 6 |
| Number of hydrogen bond acceptors | 4 | 4 |
| Number of hydrogen bond donors | 0 | 0 |