7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one
C67H51BrClN15O8 — CID 159450412
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one
SMILESCOc1ccc(-n2[nH]c3c(cnc4cc(C)ccc43)c2=O)cn1.[2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4cc(Br)ccc43)c2=O)cn1.[2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4cc(C)ccc43)c2=O)cc1.[2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4ccc(Cl)cc43)c2=O)cn1
InChIInChI=1S/C18H15N3O2.C17H14N4O2.C16H11BrN4O2.C16H11ClN4O2/c1-11-3-8-14-16(9-11)19-10-15-17(14)20-21(18(15)22)12-4-6-13(23-2)7-5-12;1-10-3-5-12-14(7-10)18-9-13-16(12)20-21(17(13)22)11-4-6-15(23-2)19-8-11;1-23-14-5-3-10(7-19-14)21-16(22)12-8-18-13-6-9(17)2-4-11(13)15(12)20-21;1-23-14-5-3-10(7-19-14)21-16(22)12-8-18-13-4-2-9(17)6-11(13)15(12)20-21/h3-10,20H,1-2H3;3-9,20H,1-2H3;2*2-8,20H,1H3/i2D3;;2*1D3
InChIKeyWKCXLPMFPQVUHG-OMODHGOUSA-N
MW1318.65 g/mol
LogP11.72
Rot. Bonds11
About 7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one
7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one (PubChem CID 159450412) has the molecular formula C67H51BrClN15O8 and a molecular weight of 1318.65 g/mol. Its IUPAC name is 7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one.
Molecular Properties
| Compound Name | 7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one |
|---|---|
| PubChem CID | 159450412 |
| Molecular Formula | C67H51BrClN15O8 |
| Molecular Weight | 1318.65 g/mol |
| Exact Mass | 1316.35 |
| IUPAC Name | 7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one |
| SMILES | COc1ccc(-n2[nH]c3c(cnc4cc(C)ccc43)c2=O)cn1.[2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4cc(Br)ccc43)c2=O)cn1.[2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4cc(C)ccc43)c2=O)cc1.[2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4ccc(Cl)cc43)c2=O)cn1 |
| InChI | InChI=1S/C18H15N3O2.C17H14N4O2.C16H11BrN4O2.C16H11ClN4O2/c1-11-3-8-14-16(9-11)19-10-15-17(14)20-21(18(15)22)12-4-6-13(23-2)7-5-12;1-10-3-5-12-14(7-10)18-9-13-16(12)20-21(17(13)22)11-4-6-15(23-2)19-8-11;1-23-14-5-3-10(7-19-14)21-16(22)12-8-18-13-6-9(17)2-4-11(13)15(12)20-21;1-23-14-5-3-10(7-19-14)21-16(22)12-8-18-13-4-2-9(17)6-11(13)15(12)20-21/h3-10,20H,1-2H3;3-9,20H,1-2H3;2*2-8,20H,1H3/i2D3;;2*1D3 |
| InChIKey | WKCXLPMFPQVUHG-OMODHGOUSA-N |
| XLogP | 11.72 |
| TPSA | 278.31 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 19 |
| Rotatable Bonds | 11 |
| Heavy Atoms | 92 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1318.65 |
| LogP ≤ 5 | 11.72 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 19 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one?
The IUPAC name of 7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one (CID 159450412) is 7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one.
What is the SMILES notation for 7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one?
The canonical SMILES for 7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one is COc1ccc(-n2[nH]c3c(cnc4cc(C)ccc43)c2=O)cn1.[2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4cc(Br)ccc43)c2=O)cn1.[2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4cc(C)ccc43)c2=O)cc1.[2H]C([2H])([2H])Oc1ccc(-n2[nH]c3c(cnc4ccc(Cl)cc43)c2=O)cn1.
What is the InChIKey of 7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one?
The InChIKey is WKCXLPMFPQVUHG-OMODHGOUSA-N. The full InChI is InChI=1S/C18H15N3O2.C17H14N4O2.C16H11BrN4O2.C16H11ClN4O2/c1-11-3-8-14-16(9-11)19-10-15-17(14)20-21(18(15)22)12-4-6-13(23-2)7-5-12;1-10-3-5-12-14(7-10)18-9-13-16(12)20-21(17(13)22)11-4-6-15(23-2)19-8-11;1-23-14-5-3-10(7-19-14)21-16(22)12-8-18-13-6-9(17)2-4-11(13)15(12)20-21;1-23-14-5-3-10(7-19-14)21-16(22)12-8-18-13-4-2-9(17)6-11(13)15(12)20-21/h3-10,20H,1-2H3;3-9,20H,1-2H3;2*2-8,20H,1H3/i2D3;;2*1D3.
What are the key properties of 7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one?
7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one has a molecular weight of 1318.65 g/mol, XLogP of 11.72, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 7-bromo-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;8-chloro-2-[6-(trideuteriomethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-c]quinolin-3-one;2-(6-methoxy-3-pyridinyl)-7-methyl-1H-pyrazolo[4,3-c]quinolin-3-one;7-methyl-2-[4-(trideuteriomethoxy)phenyl]-1H-pyrazolo[4,3-c]quinolin-3-one is sourced from PubChem (CID 159450412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159450412 — identifiers, structure, computed properties (public domain)
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