C110H118BrClLiN19O17Pd — CID 158900097
lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride (PubChem CID 158900097) has the molecular formula C110H118BrClLiN19O17Pd and a molecular weight of 2206.99 g/mol. Its IUPAC name is lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride.
| Compound Name | lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride |
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| PubChem CID | 158900097 |
| Molecular Formula | C110H118BrClLiN19O17Pd |
| Molecular Weight | 2206.99 g/mol |
| Exact Mass | 2203.70 |
| IUPAC Name | lithium;2-[3-(aminomethyl)phenyl]-N-[3-[hydroxy(pyridin-3-yl)methyl]phenyl]-5-methylpyrazole-3-carboxamide;(3-aminophenyl)-pyridin-3-ylmethanol;3-bromopyridine;butane;tert-butyl N-[[3-[5-[[3-[hydroxy(pyridin-3-yl)methyl]phenyl]carbamoyl]-3-methylpyrazol-1-yl]phenyl]methyl]carbamate;5-methyl-2-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]pyrazole-3-carboxylic acid;molecular hydrogen;3-nitrobenzaldehyde;(3-nitrophenyl)-pyridin-3-ylmethanol;palladium;hydrochloride |
| SMILES | Brc1cccnc1.Cc1cc(C(=O)Nc2cccc(C(O)c3cccnc3)c2)n(-c2cccc(CN)c2)n1.Cc1cc(C(=O)Nc2cccc(C(O)c3cccnc3)c2)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cc1cc(C(=O)O)n(-c2cccc(CNC(=O)OC(C)(C)C)c2)n1.Cl.Nc1cccc(C(O)c2cccnc2)c1.O=Cc1cccc([N+](=O)[O-])c1.O=[N+]([O-])c1cccc(C(O)c2cccnc2)c1.[CH2-]CCC.[H][H].[Li+].[Pd] |
| InChI | InChI=1S/C29H31N5O4.C24H23N5O2.C17H21N3O4.C12H10N2O3.C12H12N2O.C7H5NO3.C5H4BrN.C4H9.ClH.Li.Pd.H2/c1-19-14-25(27(36)32-23-11-6-9-21(16-23)26(35)22-10-7-13-30-18-22)34(33-19)24-12-5-8-20(15-24)17-31-28(37)38-29(2,3)4;1-16-11-22(29(28-16)21-9-2-5-17(12-21)14-25)24(31)27-20-8-3-6-18(13-20)23(30)19-7-4-10-26-15-19;1-11-8-14(15(21)22)20(19-11)13-7-5-6-12(9-13)10-18-16(23)24-17(2,3)4;15-12(10-4-2-6-13-8-10)9-3-1-5-11(7-9)14(16)17;13-11-5-1-3-9(7-11)12(15)10-4-2-6-14-8-10;9-5-6-2-1-3-7(4-6)8(10)11;6-5-2-1-3-7-4-5;1-3-4-2;;;;/h5-16,18,26,35H,17H2,1-4H3,(H,31,37)(H,32,36);2-13,15,23,30H,14,25H2,1H3,(H,27,31);5-9H,10H2,1-4H3,(H,18,23)(H,21,22);1-8,12,15H;1-8,12,15H,13H2;1-5H;1-4H;1,3-4H2,2H3;1H;;;1H/q;;;;;;;-1;;+1;; |
| InChIKey | AKEGQFBYFFVXIO-UHFFFAOYSA-N |
| XLogP | 17.56 |
| TPSA | 526.38 Ų |
| H-Bond Donors | 11 |
| H-Bond Acceptors | 29 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 150 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2206.99 |
| LogP ≤ 5 | 17.56 |
| H-Bond Donors ≤ 5 | 11 |
| H-Bond Acceptors ≤ 10 | 29 |
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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