C86H73Cl2F2N15O15 — CID 159775222
2-chloro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-chloro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-5-methylbenzoic acid (PubChem CID 159775222) has the molecular formula C86H73Cl2F2N15O15 and a molecular weight of 1665.52 g/mol. Its IUPAC name is 2-chloro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-chloro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-5-methylbenzoic acid.
| Compound Name | 2-chloro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-chloro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-5-methylbenzoic acid |
|---|---|
| PubChem CID | 159775222 |
| Molecular Formula | C86H73Cl2F2N15O15 |
| Molecular Weight | 1665.52 g/mol |
| Exact Mass | 1663.48 |
| IUPAC Name | 2-chloro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-chloro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;2-fluoro-3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-fluoro-5-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]benzoic acid;3-[1-(2-hydroxyethyl)-3-pyridin-4-ylpyrazol-4-yl]-5-methylbenzoic acid |
| SMILES | Cc1cc(C(=O)O)cc(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1cc(Cl)cc(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1cc(F)cc(-c2cn(CCO)nc2-c2ccncc2)c1.O=C(O)c1cccc(-c2cn(CCO)nc2-c2ccncc2)c1Cl.O=C(O)c1cccc(-c2cn(CCO)nc2-c2ccncc2)c1F |
| InChI | InChI=1S/C18H17N3O3.2C17H14ClN3O3.2C17H14FN3O3/c1-12-8-14(10-15(9-12)18(23)24)16-11-21(6-7-22)20-17(16)13-2-4-19-5-3-13;18-14-8-12(7-13(9-14)17(23)24)15-10-21(5-6-22)20-16(15)11-1-3-19-4-2-11;18-15-12(2-1-3-13(15)17(23)24)14-10-21(8-9-22)20-16(14)11-4-6-19-7-5-11;18-14-8-12(7-13(9-14)17(23)24)15-10-21(5-6-22)20-16(15)11-1-3-19-4-2-11;18-15-12(2-1-3-13(15)17(23)24)14-10-21(8-9-22)20-16(14)11-4-6-19-7-5-11/h2-5,8-11,22H,6-7H2,1H3,(H,23,24);1-4,7-10,22H,5-6H2,(H,23,24);1-7,10,22H,8-9H2,(H,23,24);1-4,7-10,22H,5-6H2,(H,23,24);1-7,10,22H,8-9H2,(H,23,24) |
| InChIKey | NGQMOSGGLCWSKM-UHFFFAOYSA-N |
| XLogP | 13.41 |
| TPSA | 441.20 Ų |
| H-Bond Donors | 10 |
| H-Bond Acceptors | 25 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 120 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1665.52 |
| LogP ≤ 5 | 13.41 |
| H-Bond Donors ≤ 5 | 10 |
| H-Bond Acceptors ≤ 10 | 25 |