C110H114B2Br4F8N18O20 — CID 163602580
5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine (PubChem CID 163602580) has the molecular formula C110H114B2Br4F8N18O20 and a molecular weight of 2501.45 g/mol. Its IUPAC name is 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine.
| Compound Name | 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine |
|---|---|
| PubChem CID | 163602580 |
| Molecular Formula | C110H114B2Br4F8N18O20 |
| Molecular Weight | 2501.45 g/mol |
| Exact Mass | 2496.52 |
| IUPAC Name | 5-bromo-1H-pyrazole;tert-butyl 2-bromoacetate;tert-butyl 2-[4-bromo-3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;tert-butyl 2-(3-bromopyrazol-1-yl)acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetate;tert-butyl 2-[3-(3-fluoro-4-isocyanophenyl)pyrazol-1-yl]acetate;(3-fluoro-4-isocyanophenyl)boronic acid;2-[3-(3-fluoro-4-isocyanophenyl)-4-(3-fluoro-4-methoxyphenyl)pyrazol-1-yl]acetic acid;(3-fluoro-4-methoxyphenyl)boronic acid;morpholine |
| SMILES | Brc1ccn[nH]1.C1COCCN1.CC(C)(C)OC(=O)CBr.CC(C)(C)OC(=O)Cn1ccc(Br)n1.COc1ccc(B(O)O)cc1F.[C-]#[N+]c1ccc(-c2ccn(CC(=O)OC(C)(C)C)n2)cc1F.[C-]#[N+]c1ccc(-c2nn(CC(=O)O)cc2-c2ccc(OC)c(F)c2)cc1F.[C-]#[N+]c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2-c2ccc(OC)c(F)c2)cc1F.[C-]#[N+]c1ccc(-c2nn(CC(=O)OC(C)(C)C)cc2Br)cc1F.[C-]#[N+]c1ccc(B(O)O)cc1F |
| InChI | InChI=1S/C23H21F2N3O3.C19H13F2N3O3.C16H15BrFN3O2.C16H16FN3O2.C9H13BrN2O2.C7H5BFNO2.C7H8BFO3.C6H11BrO2.C4H9NO.C3H3BrN2/c1-23(2,3)31-21(29)13-28-12-16(14-7-9-20(30-5)18(25)10-14)22(27-28)15-6-8-19(26-4)17(24)11-15;1-22-16-5-3-12(8-14(16)20)19-13(9-24(23-19)10-18(25)26)11-4-6-17(27-2)15(21)7-11;1-16(2,3)23-14(22)9-21-8-11(17)15(20-21)10-5-6-13(19-4)12(18)7-10;1-16(2,3)22-15(21)10-20-8-7-13(19-20)11-5-6-14(18-4)12(17)9-11;1-9(2,3)14-8(13)6-12-5-4-7(10)11-12;1-10-7-3-2-5(8(11)12)4-6(7)9;1-12-7-3-2-5(8(10)11)4-6(7)9;1-6(2,3)9-5(8)4-7;1-3-6-4-2-5-1;4-3-1-2-5-6-3/h6-12H,13H2,1-3,5H3;3-9H,10H2,2H3,(H,25,26);5-8H,9H2,1-3H3;5-9H,10H2,1-3H3;4-5H,6H2,1-3H3;2-4,11-12H;2-4,10-11H,1H3;4H2,1-3H3;5H,1-4H2;1-2H,(H,5,6) |
| InChIKey | GYXMSKFODCSPMP-UHFFFAOYSA-N |
| XLogP | 21.52 |
| TPSA | 438.25 Ų |
| H-Bond Donors | 7 |
| H-Bond Acceptors | 31 |
| Rotatable Bonds | 22 |
| Heavy Atoms | 162 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2501.45 |
| LogP ≤ 5 | 21.52 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 31 |
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'} |
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