C120H134N14O16S4 — CID 157135494
2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate (PubChem CID 157135494) has the molecular formula C120H134N14O16S4 and a molecular weight of 2156.74 g/mol. Its IUPAC name is 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate.
| Compound Name | 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate |
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| PubChem CID | 157135494 |
| Molecular Formula | C120H134N14O16S4 |
| Molecular Weight | 2156.74 g/mol |
| Exact Mass | 2154.90 |
| IUPAC Name | 2-(diethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;2-(dimethylamino)ethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;ethyl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)furan-2-yl]pyrazol-1-yl]acetate;methylsulfanylmethyl 2-[3-methyl-5-[5-(3-methylphenyl)thiophen-2-yl]pyrazol-1-yl]acetate |
| SMILES | CCN(CC)CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(C)c2)o1.CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(C)c2)o1.CCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(C)c2)s1.CSCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(C)c2)o1.CSCOC(=O)Cn1nc(C)cc1-c1ccc(-c2cccc(C)c2)s1.Cc1cccc(-c2ccc(-c3cc(C)nn3CC(=O)OCCN(C)C)o2)c1 |
| InChI | InChI=1S/C23H29N3O3.C21H25N3O3.C19H20N2O3S.C19H20N2O3.C19H20N2O2S2.C19H20N2O2S/c1-5-25(6-2)12-13-28-23(27)16-26-20(15-18(4)24-26)22-11-10-21(29-22)19-9-7-8-17(3)14-19;1-15-6-5-7-17(12-15)19-8-9-20(27-19)18-13-16(2)22-24(18)14-21(25)26-11-10-23(3)4;1-13-5-4-6-15(9-13)17-7-8-18(24-17)16-10-14(2)20-21(16)11-19(22)23-12-25-3;1-4-23-19(22)12-21-16(11-14(3)20-21)18-9-8-17(24-18)15-7-5-6-13(2)10-15;1-13-5-4-6-15(9-13)17-7-8-18(25-17)16-10-14(2)20-21(16)11-19(22)23-12-24-3;1-4-23-19(22)12-21-16(11-14(3)20-21)18-9-8-17(24-18)15-7-5-6-13(2)10-15/h7-11,14-15H,5-6,12-13,16H2,1-4H3;5-9,12-13H,10-11,14H2,1-4H3;4-10H,11-12H2,1-3H3;5-11H,4,12H2,1-3H3;4-10H,11-12H2,1-3H3;5-11H,4,12H2,1-3H3 |
| InChIKey | AJOOCECOUREDTH-UHFFFAOYSA-N |
| XLogP | 25.34 |
| TPSA | 323.76 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 38 |
| Heavy Atoms | 154 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2156.74 |
| LogP ≤ 5 | 25.34 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 34 |
| 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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