Magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide
C90H122BrCl2MgN17O18 — CID 158786618
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACmagnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide
SMILESC1CCOC1.CC(C)(C)OC(=O)N1CCc2[nH]nc(C(C)(C)O)c2C1.CC(C)(O)c1n[nH]c2c1CN(C(=O)COc1ccccc1)CC2.CC(C)(O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2.CC(C)(O)c1n[nH]c2c1CNCC2.CCOC(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2.O=C(O)COc1ccccc1.O=C=Nc1cccc(Cl)c1.[Br-].[CH3-].[Mg+2]
InChIInChI=1S/C17H21N3O3.C16H19ClN4O2.C14H21N3O4.C14H23N3O3.C9H15N3O.C8H8O3.C7H4ClNO.C4H8O.CH3.BrH.Mg/c1-17(2,22)16-13-10-20(9-8-14(13)18-19-16)15(21)11-23-12-6-4-3-5-7-12;1-16(2,23)14-12-9-21(7-6-13(12)19-20-14)15(22)18-11-5-3-4-10(17)8-11;1-5-20-12(18)11-9-8-17(7-6-10(9)15-16-11)13(19)21-14(2,3)4;1-13(2,3)20-12(18)17-7-6-10-9(8-17)11(16-15-10)14(4,5)19;1-9(2,13)8-6-5-10-4-3-7(6)11-12-8;9-8(10)6-11-7-4-2-1-3-5-7;8-6-2-1-3-7(4-6)9-5-10;1-2-4-5-3-1;;;/h3-7,22H,8-11H2,1-2H3,(H,18,19);3-5,8,23H,6-7,9H2,1-2H3,(H,18,22)(H,19,20);5-8H2,1-4H3,(H,15,16);19H,6-8H2,1-5H3,(H,15,16);10,13H,3-5H2,1-2H3,(H,11,12);1-5H,6H2,(H,9,10);1-4H;1-4H2;1H3;1H;/q;;;;;;;;-1;;+2/p-1
InChIKeyNFGRCKZLIGNOSV-UHFFFAOYSA-M
MW1905.18 g/mol
LogP9.90
Rot. Bonds14
About Magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide
Magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide (PubChem CID 158786618) has the molecular formula C90H122BrCl2MgN17O18 and a molecular weight of 1905.18 g/mol. Its IUPAC name is magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide.
Molecular Properties
| Compound Name | Magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide |
|---|---|
| PubChem CID | 158786618 |
| Molecular Formula | C90H122BrCl2MgN17O18 |
| Molecular Weight | 1905.18 g/mol |
| Exact Mass | 1901.76 |
| IUPAC Name | magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide |
| SMILES | C1CCOC1.CC(C)(C)OC(=O)N1CCc2[nH]nc(C(C)(C)O)c2C1.CC(C)(O)c1n[nH]c2c1CN(C(=O)COc1ccccc1)CC2.CC(C)(O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2.CC(C)(O)c1n[nH]c2c1CNCC2.CCOC(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2.O=C(O)COc1ccccc1.O=C=Nc1cccc(Cl)c1.[Br-].[CH3-].[Mg+2] |
| InChI | InChI=1S/C17H21N3O3.C16H19ClN4O2.C14H21N3O4.C14H23N3O3.C9H15N3O.C8H8O3.C7H4ClNO.C4H8O.CH3.BrH.Mg/c1-17(2,22)16-13-10-20(9-8-14(13)18-19-16)15(21)11-23-12-6-4-3-5-7-12;1-16(2,23)14-12-9-21(7-6-13(12)19-20-14)15(22)18-11-5-3-4-10(17)8-11;1-5-20-12(18)11-9-8-17(7-6-10(9)15-16-11)13(19)21-14(2,3)4;1-13(2,3)20-12(18)17-7-6-10-9(8-17)11(16-15-10)14(4,5)19;1-9(2,13)8-6-5-10-4-3-7(6)11-12-8;9-8(10)6-11-7-4-2-1-3-5-7;8-6-2-1-3-7(4-6)9-5-10;1-2-4-5-3-1;;;/h3-7,22H,8-11H2,1-2H3,(H,18,19);3-5,8,23H,6-7,9H2,1-2H3,(H,18,22)(H,19,20);5-8H2,1-4H3,(H,15,16);19H,6-8H2,1-5H3,(H,15,16);10,13H,3-5H2,1-2H3,(H,11,12);1-5H,6H2,(H,9,10);1-4H;1-4H2;1H3;1H;/q;;;;;;;;-1;;+2/p-1 |
| InChIKey | NFGRCKZLIGNOSV-UHFFFAOYSA-M |
| XLogP | 9.90 |
| TPSA | 468.80 Ų |
| H-Bond Donors | 12 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 129 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1905.18 |
| LogP ≤ 5 | 9.90 |
| H-Bond Donors ≤ 5 | 12 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide?
The IUPAC name of Magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide (CID 158786618) is magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide.
What is the SMILES notation for Magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide?
The canonical SMILES for Magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide is C1CCOC1.CC(C)(C)OC(=O)N1CCc2[nH]nc(C(C)(C)O)c2C1.CC(C)(O)c1n[nH]c2c1CN(C(=O)COc1ccccc1)CC2.CC(C)(O)c1n[nH]c2c1CN(C(=O)Nc1cccc(Cl)c1)CC2.CC(C)(O)c1n[nH]c2c1CNCC2.CCOC(=O)c1n[nH]c2c1CN(C(=O)OC(C)(C)C)CC2.O=C(O)COc1ccccc1.O=C=Nc1cccc(Cl)c1.[Br-].[CH3-].[Mg+2].
What is the InChIKey of Magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide?
The InChIKey is NFGRCKZLIGNOSV-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H21N3O3.C16H19ClN4O2.C14H21N3O4.C14H23N3O3.C9H15N3O.C8H8O3.C7H4ClNO.C4H8O.CH3.BrH.Mg/c1-17(2,22)16-13-10-20(9-8-14(13)18-19-16)15(21)11-23-12-6-4-3-5-7-12;1-16(2,23)14-12-9-21(7-6-13(12)19-20-14)15(22)18-11-5-3-4-10(17)8-11;1-5-20-12(18)11-9-8-17(7-6-10(9)15-16-11)13(19)21-14(2,3)4;1-13(2,3)20-12(18)17-7-6-10-9(8-17)11(16-15-10)14(4,5)19;1-9(2,13)8-6-5-10-4-3-7(6)11-12-8;9-8(10)6-11-7-4-2-1-3-5-7;8-6-2-1-3-7(4-6)9-5-10;1-2-4-5-3-1;;;/h3-7,22H,8-11H2,1-2H3,(H,18,19);3-5,8,23H,6-7,9H2,1-2H3,(H,18,22)(H,19,20);5-8H2,1-4H3,(H,15,16);19H,6-8H2,1-5H3,(H,15,16);10,13H,3-5H2,1-2H3,(H,11,12);1-5H,6H2,(H,9,10);1-4H;1-4H2;1H3;1H;/q;;;;;;;;-1;;+2/p-1.
What are the key properties of Magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide?
Magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide has a molecular weight of 1905.18 g/mol, XLogP of 9.90, 14 rotatable bonds, 12 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for Magnesium;5-O-tert-butyl 3-O-ethyl 1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-3,5-dicarboxylate;tert-butyl 3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxylate;carbanide;1-chloro-3-isocyanatobenzene;N-(3-chlorophenyl)-3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridine-5-carboxamide;1-[3-(2-hydroxypropan-2-yl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]-2-phenoxyethanone;oxolane;2-phenoxyacetic acid;2-(4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridin-3-yl)propan-2-ol;bromide is sourced from PubChem (CID 158786618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158786618 — identifiers, structure, computed properties (public domain)
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