C97H96Cl2FN17O13 — CID 157488021
3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide (PubChem CID 157488021) has the molecular formula C97H96Cl2FN17O13 and a molecular weight of 1797.84 g/mol. Its IUPAC name is 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide.
| Compound Name | 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide |
|---|---|
| PubChem CID | 157488021 |
| Molecular Formula | C97H96Cl2FN17O13 |
| Molecular Weight | 1797.84 g/mol |
| Exact Mass | 1795.67 |
| IUPAC Name | 3-(3-chloro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(3-fluoro-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide;3-(3-methoxy-4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpiperidin-3-yl]pyrazole-4-carboxamide |
| SMILES | C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(OCc4ccccn4)c(Cl)c3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)c(Cl)c3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)c(F)c3)n2)C1.C=CC(=O)N1CCC[C@@H](n2cc(C(N)=O)c(-c3ccc(Oc4ccccc4)c(OC)c3)n2)C1 |
| InChI | InChI=1S/C25H26N4O4.C24H24ClN5O3.C24H23ClN4O3.C24H23FN4O3/c1-3-23(30)28-13-7-8-18(15-28)29-16-20(25(26)31)24(27-29)17-11-12-21(22(14-17)32-2)33-19-9-5-4-6-10-19;1-2-22(31)29-11-5-7-18(13-29)30-14-19(24(26)32)23(28-30)16-8-9-21(20(25)12-16)33-15-17-6-3-4-10-27-17;2*1-2-22(30)28-12-6-7-17(14-28)29-15-19(24(26)31)23(27-29)16-10-11-21(20(25)13-16)32-18-8-4-3-5-9-18/h3-6,9-12,14,16,18H,1,7-8,13,15H2,2H3,(H2,26,31);2-4,6,8-10,12,14,18H,1,5,7,11,13,15H2,(H2,26,32);2*2-5,8-11,13,15,17H,1,6-7,12,14H2,(H2,26,31)/t2*18-;2*17-/m1111/s1 |
| InChIKey | BWYCXSSSOXZTHP-DFYUWKFXSA-N |
| XLogP | 15.80 |
| TPSA | 383.92 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 26 |
| Heavy Atoms | 130 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1797.84 |
| LogP ≤ 5 | 15.80 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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