C140H153Br7N20O18S2 — CID 159633050
2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate (PubChem CID 159633050) has the molecular formula C140H153Br7N20O18S2 and a molecular weight of 3027.35 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate.
| Compound Name | 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate |
|---|---|
| PubChem CID | 159633050 |
| Molecular Formula | C140H153Br7N20O18S2 |
| Molecular Weight | 3027.35 g/mol |
| Exact Mass | 3018.54 |
| IUPAC Name | 2-(diethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate;ethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[4-bromo-3-methyl-5-[5-(3-methylphenyl)-1H-pyrrol-2-yl]pyrazol-1-yl]acetate |
| SMILES | CCN(CC)CCOC(=O)Cn1nc(C)c(Br)c1-c1ccc(-c2cccc(C)c2)[nH]1.CCOC(=O)Cn1nc(C)c(Br)c1-c1ccc(-c2cccc(C)c2)o1.COC(=O)Cn1nc(C)c(Br)c1-c1ccc(-c2cccc(C)c2)o1.CSCOC(=O)Cn1nc(C)c(Br)c1-c1ccc(-c2cccc(C)c2)[nH]1.CSCOC(=O)Cn1nc(C)c(Br)c1-c1ccc(-c2cccc(C)c2)o1.Cc1cccc(-c2ccc(-c3c(Br)c(C)nn3CC(=O)OCCN(C)C)[nH]2)c1.Cc1cccc(-c2ccc(-c3c(Br)c(C)nn3CC(=O)OCCN(C)C)o2)c1 |
| InChI | InChI=1S/C23H29BrN4O2.C21H25BrN4O2.C21H24BrN3O3.C19H20BrN3O2S.C19H19BrN2O3S.C19H19BrN2O3.C18H17BrN2O3/c1-5-27(6-2)12-13-30-21(29)15-28-23(22(24)17(4)26-28)20-11-10-19(25-20)18-9-7-8-16(3)14-18;1-14-6-5-7-16(12-14)17-8-9-18(23-17)21-20(22)15(2)24-26(21)13-19(27)28-11-10-25(3)4;1-14-6-5-7-16(12-14)17-8-9-18(28-17)21-20(22)15(2)23-25(21)13-19(26)27-11-10-24(3)4;1-12-5-4-6-14(9-12)15-7-8-16(21-15)19-18(20)13(2)22-23(19)10-17(24)25-11-26-3;1-12-5-4-6-14(9-12)15-7-8-16(25-15)19-18(20)13(2)21-22(19)10-17(23)24-11-26-3;1-4-24-17(23)11-22-19(18(20)13(3)21-22)16-9-8-15(25-16)14-7-5-6-12(2)10-14;1-11-5-4-6-13(9-11)14-7-8-15(24-14)18-17(19)12(2)20-21(18)10-16(22)23-3/h7-11,14,25H,5-6,12-13,15H2,1-4H3;5-9,12,23H,10-11,13H2,1-4H3;5-9,12H,10-11,13H2,1-4H3;4-9,21H,10-11H2,1-3H3;4-9H,10-11H2,1-3H3;5-10H,4,11H2,1-3H3;4-9H,10H2,1-3H3 |
| InChIKey | MPJKEQVYNOPDKF-UHFFFAOYSA-N |
| XLogP | 32.09 |
| TPSA | 418.49 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 187 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 3027.35 |
| LogP ≤ 5 | 32.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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