Dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate
C56H52Cl4FK2N15O14 — CID 159560762
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACdipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate
SMILESCCOC(=O)c1[nH]ncc1[N+](=O)[O-].CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-].Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-].ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C22H20ClN7O3.C16H13ClN4O4.C10H7Cl2N.C6H7N3O4.CH3F.CH2O3.2K.H/c1-12-5-20(24)27-13(2)17(12)9-26-22(31)21-19(30(32)33)11-29(28-21)10-14-3-4-18-15(6-14)7-16(23)8-25-18;1-2-25-16(22)15-14(21(23)24)9-20(19-15)8-10-3-4-13-11(5-10)6-12(17)7-18-13;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-2-13-6(10)5-4(9(11)12)3-7-8-5;1-2;2-1-4-3;;;/h3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,26,31);3-7,9H,2,8H2,1H3;1-4,6H,5H2;3H,2H2,1H3,(H,7,8);1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/i;;;;1D;;;;
InChIKeyJUKRBNPIXBNMQD-HHVZCZSDSA-M
MW1399.14 g/mol
LogP4.05
Rot. Bonds16
About Dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate
Dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate (PubChem CID 159560762) has the molecular formula C56H52Cl4FK2N15O14 and a molecular weight of 1399.14 g/mol. Its IUPAC name is dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate.
Molecular Properties
| Compound Name | Dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate |
|---|---|
| PubChem CID | 159560762 |
| Molecular Formula | C56H52Cl4FK2N15O14 |
| Molecular Weight | 1399.14 g/mol |
| Exact Mass | 1396.19 |
| IUPAC Name | dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate |
| SMILES | CCOC(=O)c1[nH]ncc1[N+](=O)[O-].CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-].Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-].ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[2H]CF.[H-].[K+].[K+] |
| InChI | InChI=1S/C22H20ClN7O3.C16H13ClN4O4.C10H7Cl2N.C6H7N3O4.CH3F.CH2O3.2K.H/c1-12-5-20(24)27-13(2)17(12)9-26-22(31)21-19(30(32)33)11-29(28-21)10-14-3-4-18-15(6-14)7-16(23)8-25-18;1-2-25-16(22)15-14(21(23)24)9-20(19-15)8-10-3-4-13-11(5-10)6-12(17)7-18-13;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-2-13-6(10)5-4(9(11)12)3-7-8-5;1-2;2-1-4-3;;;/h3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,26,31);3-7,9H,2,8H2,1H3;1-4,6H,5H2;3H,2H2,1H3,(H,7,8);1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/i;;;;1D;;;; |
| InChIKey | JUKRBNPIXBNMQD-HHVZCZSDSA-M |
| XLogP | 4.05 |
| TPSA | 402.38 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 92 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1399.14 |
| LogP ≤ 5 | 4.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 24 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate?
The IUPAC name of Dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate (CID 159560762) is dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate.
What is the SMILES notation for Dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate?
The canonical SMILES for Dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate is CCOC(=O)c1[nH]ncc1[N+](=O)[O-].CCOC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-].Cc1cc(N)nc(C)c1CNC(=O)c1nn(Cc2ccc3ncc(Cl)cc3c2)cc1[N+](=O)[O-].ClCc1ccc2ncc(Cl)cc2c1.O=CO[O-].[2H]CF.[H-].[K+].[K+].
What is the InChIKey of Dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate?
The InChIKey is JUKRBNPIXBNMQD-HHVZCZSDSA-M. The full InChI is InChI=1S/C22H20ClN7O3.C16H13ClN4O4.C10H7Cl2N.C6H7N3O4.CH3F.CH2O3.2K.H/c1-12-5-20(24)27-13(2)17(12)9-26-22(31)21-19(30(32)33)11-29(28-21)10-14-3-4-18-15(6-14)7-16(23)8-25-18;1-2-25-16(22)15-14(21(23)24)9-20(19-15)8-10-3-4-13-11(5-10)6-12(17)7-18-13;11-5-7-1-2-10-8(3-7)4-9(12)6-13-10;1-2-13-6(10)5-4(9(11)12)3-7-8-5;1-2;2-1-4-3;;;/h3-8,11H,9-10H2,1-2H3,(H2,24,27)(H,26,31);3-7,9H,2,8H2,1H3;1-4,6H,5H2;3H,2H2,1H3,(H,7,8);1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/i;;;;1D;;;;.
What are the key properties of Dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate?
Dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate has a molecular weight of 1399.14 g/mol, XLogP of 4.05, 16 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for Dipotassium;N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxamide;3-chloro-6-(chloromethyl)quinoline;deuterio(fluoro)methane;ethyl 1-[(3-chloroquinolin-6-yl)methyl]-4-nitropyrazole-3-carboxylate;ethyl 4-nitro-1H-pyrazole-5-carboxylate;hydride;oxido formate is sourced from PubChem (CID 159560762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159560762 — identifiers, structure, computed properties (public domain)
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