Lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate
C113H132F7LiN28O15 — CID 158630045
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAClithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate
SMILESC.C.C.C1CCOC1.C1CCOC1.CC(=O)c1cn(-c2ccc(F)cc2)nc1C.CC(=O)c1cn(-c2ccc(F)cc2)nc1N.CCO/C=C(/C#N)C(=O)OCC.CO.Cc1nn(-c2ccc(F)cc2)cc1C(=O)N=[N+]=[N-].Cc1nn(-c2ccc(F)cc2)cc1C(=O)O.Cc1nn(-c2ccc(F)cc2)cc1NC(=O)N1Cc2ccncc2C1.N.Nc1ccc(F)cc1.Nc1nn(-c2ccc(F)cc2)cc1NC(=O)N1Cc2ccncc2C1.O.[Li+].[OH-].c1cc2c(cn1)CNC2
InChIInChI=1S/C18H16FN5O.C17H15FN6O.C12H11FN2O.C11H8FN5O.C11H10FN3O.C11H9FN2O2.C8H11NO3.C7H8N2.C6H6FN.2C4H8O.CH4O.3CH4.Li.H3N.2H2O/c1-12-17(11-24(22-12)16-4-2-15(19)3-5-16)21-18(25)23-9-13-6-7-20-8-14(13)10-23;18-13-1-3-14(4-2-13)24-10-15(16(19)22-24)21-17(25)23-8-11-5-6-20-7-12(11)9-23;1-8-12(9(2)16)7-15(14-8)11-5-3-10(13)4-6-11;1-7-10(11(18)14-16-13)6-17(15-7)9-4-2-8(12)3-5-9;1-7(16)10-6-15(14-11(10)13)9-4-2-8(12)3-5-9;1-7-10(11(15)16)6-14(13-7)9-4-2-8(12)3-5-9;1-3-11-6-7(5-9)8(10)12-4-2;1-2-8-4-7-5-9-3-6(1)7;7-5-1-3-6(8)4-2-5;2*1-2-4-5-3-1;1-2;;;;;;;/h2-8,11H,9-10H2,1H3,(H,21,25);1-7,10H,8-9H2,(H2,19,22)(H,21,25);3-7H,1-2H3;2-6H,1H3;2-6H,1H3,(H2,13,14);2-6H,1H3,(H,15,16);6H,3-4H2,1-2H3;1-2,4,9H,3,5H2;1-4H,8H2;2*1-4H2;2H,1H3;3*1H4;;1H3;2*1H2/q;;;;;;;;;;;;;;;+1;;;/p-1/b;;;;;;7-6-;;;;;;;;;;;;
InChIKeyFWNXEXSTHHJCHQ-IQMSDWPOSA-M
MW2262.41 g/mol
LogP17.27
Rot. Bonds16
About Lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate
Lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate (PubChem CID 158630045) has the molecular formula C113H132F7LiN28O15 and a molecular weight of 2262.41 g/mol. Its IUPAC name is lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate.
Molecular Properties
| Compound Name | Lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate |
|---|---|
| PubChem CID | 158630045 |
| Molecular Formula | C113H132F7LiN28O15 |
| Molecular Weight | 2262.41 g/mol |
| Exact Mass | 2261.05 |
| IUPAC Name | lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate |
| SMILES | C.C.C.C1CCOC1.C1CCOC1.CC(=O)c1cn(-c2ccc(F)cc2)nc1C.CC(=O)c1cn(-c2ccc(F)cc2)nc1N.CCO/C=C(/C#N)C(=O)OCC.CO.Cc1nn(-c2ccc(F)cc2)cc1C(=O)N=[N+]=[N-].Cc1nn(-c2ccc(F)cc2)cc1C(=O)O.Cc1nn(-c2ccc(F)cc2)cc1NC(=O)N1Cc2ccncc2C1.N.Nc1ccc(F)cc1.Nc1nn(-c2ccc(F)cc2)cc1NC(=O)N1Cc2ccncc2C1.O.[Li+].[OH-].c1cc2c(cn1)CNC2 |
| InChI | InChI=1S/C18H16FN5O.C17H15FN6O.C12H11FN2O.C11H8FN5O.C11H10FN3O.C11H9FN2O2.C8H11NO3.C7H8N2.C6H6FN.2C4H8O.CH4O.3CH4.Li.H3N.2H2O/c1-12-17(11-24(22-12)16-4-2-15(19)3-5-16)21-18(25)23-9-13-6-7-20-8-14(13)10-23;18-13-1-3-14(4-2-13)24-10-15(16(19)22-24)21-17(25)23-8-11-5-6-20-7-12(11)9-23;1-8-12(9(2)16)7-15(14-8)11-5-3-10(13)4-6-11;1-7-10(11(18)14-16-13)6-17(15-7)9-4-2-8(12)3-5-9;1-7(16)10-6-15(14-11(10)13)9-4-2-8(12)3-5-9;1-7-10(11(15)16)6-14(13-7)9-4-2-8(12)3-5-9;1-3-11-6-7(5-9)8(10)12-4-2;1-2-8-4-7-5-9-3-6(1)7;7-5-1-3-6(8)4-2-5;2*1-2-4-5-3-1;1-2;;;;;;;/h2-8,11H,9-10H2,1H3,(H,21,25);1-7,10H,8-9H2,(H2,19,22)(H,21,25);3-7H,1-2H3;2-6H,1H3;2-6H,1H3,(H2,13,14);2-6H,1H3,(H,15,16);6H,3-4H2,1-2H3;1-2,4,9H,3,5H2;1-4H,8H2;2*1-4H2;2H,1H3;3*1H4;;1H3;2*1H2/q;;;;;;;;;;;;;;;+1;;;/p-1/b;;;;;;7-6-;;;;;;;;;;;; |
| InChIKey | FWNXEXSTHHJCHQ-IQMSDWPOSA-M |
| XLogP | 17.27 |
| TPSA | 632.14 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 16 |
| Heavy Atoms | 164 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2262.41 |
| LogP ≤ 5 | 17.27 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 34 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate?
The IUPAC name of Lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate (CID 158630045) is lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate.
What is the SMILES notation for Lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate?
The canonical SMILES for Lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate is C.C.C.C1CCOC1.C1CCOC1.CC(=O)c1cn(-c2ccc(F)cc2)nc1C.CC(=O)c1cn(-c2ccc(F)cc2)nc1N.CCO/C=C(/C#N)C(=O)OCC.CO.Cc1nn(-c2ccc(F)cc2)cc1C(=O)N=[N+]=[N-].Cc1nn(-c2ccc(F)cc2)cc1C(=O)O.Cc1nn(-c2ccc(F)cc2)cc1NC(=O)N1Cc2ccncc2C1.N.Nc1ccc(F)cc1.Nc1nn(-c2ccc(F)cc2)cc1NC(=O)N1Cc2ccncc2C1.O.[Li+].[OH-].c1cc2c(cn1)CNC2.
What is the InChIKey of Lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate?
The InChIKey is FWNXEXSTHHJCHQ-IQMSDWPOSA-M. The full InChI is InChI=1S/C18H16FN5O.C17H15FN6O.C12H11FN2O.C11H8FN5O.C11H10FN3O.C11H9FN2O2.C8H11NO3.C7H8N2.C6H6FN.2C4H8O.CH4O.3CH4.Li.H3N.2H2O/c1-12-17(11-24(22-12)16-4-2-15(19)3-5-16)21-18(25)23-9-13-6-7-20-8-14(13)10-23;18-13-1-3-14(4-2-13)24-10-15(16(19)22-24)21-17(25)23-8-11-5-6-20-7-12(11)9-23;1-8-12(9(2)16)7-15(14-8)11-5-3-10(13)4-6-11;1-7-10(11(18)14-16-13)6-17(15-7)9-4-2-8(12)3-5-9;1-7(16)10-6-15(14-11(10)13)9-4-2-8(12)3-5-9;1-7-10(11(15)16)6-14(13-7)9-4-2-8(12)3-5-9;1-3-11-6-7(5-9)8(10)12-4-2;1-2-8-4-7-5-9-3-6(1)7;7-5-1-3-6(8)4-2-5;2*1-2-4-5-3-1;1-2;;;;;;;/h2-8,11H,9-10H2,1H3,(H,21,25);1-7,10H,8-9H2,(H2,19,22)(H,21,25);3-7H,1-2H3;2-6H,1H3;2-6H,1H3,(H2,13,14);2-6H,1H3,(H,15,16);6H,3-4H2,1-2H3;1-2,4,9H,3,5H2;1-4H,8H2;2*1-4H2;2H,1H3;3*1H4;;1H3;2*1H2/q;;;;;;;;;;;;;;;+1;;;/p-1/b;;;;;;7-6-;;;;;;;;;;;;.
What are the key properties of Lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate?
Lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate has a molecular weight of 2262.41 g/mol, XLogP of 17.27, 16 rotatable bonds, 9 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for Lithium;N-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[3-amino-1-(4-fluorophenyl)pyrazol-4-yl]ethanone;azane;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethyl (Z)-2-cyano-3-ethoxyprop-2-enoate;4-fluoroaniline;1-(4-fluorophenyl)-3-methylpyrazole-4-carbonyl azide;1-(4-fluorophenyl)-3-methylpyrazole-4-carboxylic acid;N-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-1,3-dihydropyrrolo[3,4-c]pyridine-2-carboxamide;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanol;oxolane;hydroxide;hydrate is sourced from PubChem (CID 158630045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158630045 — identifiers, structure, computed properties (public domain)
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