lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate

C108H116F7LiN28O13 — CID 159122657

About lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate

lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate (PubChem CID 159122657) has the molecular formula C108H116F7LiN28O13 and a molecular weight of 2154.23 g/mol. Its IUPAC name is lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate
• PubChem CID: 159122657
• Molecular Formula: C108H116F7LiN28O13
• Molecular Weight: 2154.23 g/mol
• Exact Mass: 2152.93
• IUPAC Name: lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate
• SMILES: C/C=C(/C#N)C(C)=O.C1CCOC1.C1CCOC1.CC(=O)c1cn(-c2ccc(F)cc2)nc1C.CC(=O)c1cn(-c2ccc(F)cc2)nc1N.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.C7H8N2.C6H6FN.C6H7NO.2C4H8O.CH4O.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;1-2-8-4-7-5-9-3-6(1)7;7-5-1-3-6(8)4-2-5;1-3-6(4-7)5(2)8;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);1-2,4,9H,3,5H2;1-4H,8H2;3H,1-2H3;2*1-4H2;2H,1H3;;1H3;2*1H2/q;;;;;;;;;;;;+1;;;/p-1/b;;;;;;;;6-3-
• InChIKey: LJRSQOBTFJBBEI-ZYXXCOFNSA-M
• XLogP: 15.41
• TPSA: 613.68 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 32
• Rotatable Bonds: 13
• Heavy Atoms: 157
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2154.23
LogP ≤ 5	15.41
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate?

The IUPAC name of lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate (CID 159122657) is lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate.

What is the SMILES notation for lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate?

The canonical SMILES for lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate is C/C=C(/C#N)C(C)=O.C1CCOC1.C1CCOC1.CC(=O)c1cn(-c2ccc(F)cc2)nc1C.CC(=O)c1cn(-c2ccc(F)cc2)nc1N.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;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate?

The InChIKey is LJRSQOBTFJBBEI-ZYXXCOFNSA-M. The full InChI is InChI=1S/C18H16FN5O.C17H15FN6O.C12H11FN2O.C11H8FN5O.C11H10FN3O.C11H9FN2O2.C7H8N2.C6H6FN.C6H7NO.2C4H8O.CH4O.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;1-2-8-4-7-5-9-3-6(1)7;7-5-1-3-6(8)4-2-5;1-3-6(4-7)5(2)8;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);1-2,4,9H,3,5H2;1-4H,8H2;3H,1-2H3;2*1-4H2;2H,1H3;;1H3;2*1H2/q;;;;;;;;;;;;+1;;;/p-1/b;;;;;;;;6-3-;;;;;;;.

What are the key properties of lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate?

lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate has a molecular weight of 2154.23 g/mol, XLogP of 15.41, 13 rotatable bonds, 9 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;(Z)-2-acetylbut-2-enenitrile;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;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;methanol;oxolane;hydroxide;hydrate is sourced from PubChem (CID 159122657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).