C161H176N14O28S6 — CID 158359687
ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-(2-hydroxypropan-2-yl)pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;ethyl 2-[3-(2-hydroxypropan-2-yl)-5-[4-(3-methylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid (PubChem CID 158359687) has the molecular formula C161H176N14O28S6 and a molecular weight of 2947.65 g/mol. Its IUPAC name is ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-(2-hydroxypropan-2-yl)pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;ethyl 2-[3-(2-hydroxypropan-2-yl)-5-[4-(3-methylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid.
| Compound Name | ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-(2-hydroxypropan-2-yl)pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;ethyl 2-[3-(2-hydroxypropan-2-yl)-5-[4-(3-methylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid |
|---|---|
| PubChem CID | 158359687 |
| Molecular Formula | C161H176N14O28S6 |
| Molecular Weight | 2947.65 g/mol |
| Exact Mass | 2945.11 |
| IUPAC Name | ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-(2-hydroxypropan-2-yl)pyrazol-1-yl]acetate;ethyl 2-[5-[4-(4-ethyl-3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;ethyl 2-[3-(2-hydroxypropan-2-yl)-5-[4-(3-methylphenyl)phenyl]pyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetate;ethyl 2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetate;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-propan-2-ylpyrazol-1-yl]acetic acid;2-[5-[4-(3-methylsulfonylphenyl)phenyl]-3-prop-1-en-2-ylpyrazol-1-yl]acetic acid |
| SMILES | C=C(C)c1cc(-c2ccc(-c3ccc(CC)c(S(C)(=O)=O)c3)cc2)n(CC(=O)OCC)n1.C=C(C)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(=O)O)n1.C=C(C)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(=O)OCC)n1.CC(C)c1cc(-c2ccc(-c3cccc(S(C)(=O)=O)c3)cc2)n(CC(=O)O)n1.CCOC(=O)Cn1nc(C(C)(C)O)cc1-c1ccc(-c2ccc(CC)c(S(C)(=O)=O)c2)cc1.CCOC(=O)Cn1nc(C(C)(C)O)cc1-c1ccc(-c2cccc(C)c2)cc1.CCOC(=O)Cn1nc(C(C)C)cc1-c1ccc(-c2cccc(S(C)(=O)=O)c2)cc1 |
| InChI | InChI=1S/C25H30N2O5S.C25H28N2O4S.C23H26N2O4S.C23H24N2O4S.C23H26N2O3.C21H22N2O4S.C21H20N2O4S/c1-6-17-8-13-20(14-22(17)33(5,30)31)18-9-11-19(12-10-18)21-15-23(25(3,4)29)26-27(21)16-24(28)32-7-2;1-6-18-8-13-21(14-24(18)32(5,29)30)19-9-11-20(12-10-19)23-15-22(17(3)4)26-27(23)16-25(28)31-7-2;2*1-5-29-23(26)15-25-22(14-21(24-25)16(2)3)18-11-9-17(10-12-18)19-7-6-8-20(13-19)30(4,27)28;1-5-28-22(26)15-25-20(14-21(24-25)23(3,4)27)18-11-9-17(10-12-18)19-8-6-7-16(2)13-19;2*1-14(2)19-12-20(23(22-19)13-21(24)25)16-9-7-15(8-10-16)17-5-4-6-18(11-17)28(3,26)27/h8-15,29H,6-7,16H2,1-5H3;8-15H,3,6-7,16H2,1-2,4-5H3;6-14,16H,5,15H2,1-4H3;6-14H,2,5,15H2,1,3-4H3;6-14,27H,5,15H2,1-4H3;4-12,14H,13H2,1-3H3,(H,24,25);4-12H,1,13H2,2-3H3,(H,24,25) |
| InChIKey | GTHVUCHQRRCCER-UHFFFAOYSA-N |
| XLogP | 29.16 |
| TPSA | 576.14 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 40 |
| Rotatable Bonds | 48 |
| Heavy Atoms | 209 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2947.65 |
| LogP ≤ 5 | 29.16 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 40 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'} |
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