C89H78Cl3F2N15O15 — CID 159276736
2-[5-[(1S)-1-(4-chlorophenyl)ethoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[2-(4-chlorophenyl)propan-2-yloxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(1R)-1-(4-chlorophenyl)propoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[2-(4-fluorophenyl)propan-2-yloxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(1R)-1-(4-fluorophenyl)propoxy]pyrazol-1-yl]pyridine-4-carboxylic acid (PubChem CID 159276736) has the molecular formula C89H78Cl3F2N15O15 and a molecular weight of 1742.05 g/mol. Its IUPAC name is 2-[5-[(1S)-1-(4-chlorophenyl)ethoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[2-(4-chlorophenyl)propan-2-yloxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(1R)-1-(4-chlorophenyl)propoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[2-(4-fluorophenyl)propan-2-yloxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(1R)-1-(4-fluorophenyl)propoxy]pyrazol-1-yl]pyridine-4-carboxylic acid.
| Compound Name | 2-[5-[(1S)-1-(4-chlorophenyl)ethoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[2-(4-chlorophenyl)propan-2-yloxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(1R)-1-(4-chlorophenyl)propoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[2-(4-fluorophenyl)propan-2-yloxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(1R)-1-(4-fluorophenyl)propoxy]pyrazol-1-yl]pyridine-4-carboxylic acid |
|---|---|
| PubChem CID | 159276736 |
| Molecular Formula | C89H78Cl3F2N15O15 |
| Molecular Weight | 1742.05 g/mol |
| Exact Mass | 1739.48 |
| IUPAC Name | 2-[5-[(1S)-1-(4-chlorophenyl)ethoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[2-(4-chlorophenyl)propan-2-yloxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(1R)-1-(4-chlorophenyl)propoxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[2-(4-fluorophenyl)propan-2-yloxy]pyrazol-1-yl]pyridine-4-carboxylic acid;2-[5-[(1R)-1-(4-fluorophenyl)propoxy]pyrazol-1-yl]pyridine-4-carboxylic acid |
| SMILES | CC(C)(Oc1ccnn1-c1cc(C(=O)O)ccn1)c1ccc(Cl)cc1.CC(C)(Oc1ccnn1-c1cc(C(=O)O)ccn1)c1ccc(F)cc1.CC[C@@H](Oc1ccnn1-c1cc(C(=O)O)ccn1)c1ccc(Cl)cc1.CC[C@@H](Oc1ccnn1-c1cc(C(=O)O)ccn1)c1ccc(F)cc1.C[C@H](Oc1ccnn1-c1cc(C(=O)O)ccn1)c1ccc(Cl)cc1 |
| InChI | InChI=1S/2C18H16ClN3O3.2C18H16FN3O3.C17H14ClN3O3/c1-18(2,13-3-5-14(19)6-4-13)25-16-8-10-21-22(16)15-11-12(17(23)24)7-9-20-15;1-2-15(12-3-5-14(19)6-4-12)25-17-8-10-21-22(17)16-11-13(18(23)24)7-9-20-16;1-18(2,13-3-5-14(19)6-4-13)25-16-8-10-21-22(16)15-11-12(17(23)24)7-9-20-15;1-2-15(12-3-5-14(19)6-4-12)25-17-8-10-21-22(17)16-11-13(18(23)24)7-9-20-16;1-11(12-2-4-14(18)5-3-12)24-16-7-9-20-21(16)15-10-13(17(22)23)6-8-19-15/h3-11H,1-2H3,(H,23,24);3-11,15H,2H2,1H3,(H,23,24);3-11H,1-2H3,(H,23,24);3-11,15H,2H2,1H3,(H,23,24);2-11H,1H3,(H,22,23)/t;15-;;15-;11-/m.1.10/s1 |
| InChIKey | KYKCIQDNZSLOSR-ZJLONPKSSA-N |
| XLogP | 18.89 |
| TPSA | 386.20 Ų |
| H-Bond Donors | 5 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 27 |
| Heavy Atoms | 124 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1742.05 |
| LogP ≤ 5 | 18.89 |
| H-Bond Donors ≤ 5 | 5 |
| H-Bond Acceptors ≤ 10 | 25 |