lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate

C75H93F5LiN17O10S — CID 158993317

IUPAClithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate
SMILESC.C.C/C=C(/C#N)C(C)=O.C1CCOC1.C1CCOC1.CC(=O)c1cn(-c2ccc(F)cc2)nc1C.CC(=O)c1cn(-c2ccc(F)cc2)nc1N.CS.Cc1nn(-c2ccc(F)cc2)cc1C(=O)N=[N+]=[N-].Cc1nn(-c2ccc(F)cc2)cc1C(=O)O.N.Nc1ccc(F)cc1.O.[Li+].[OH-].c1cc2c(cn1)CNC2
InChIInChI=1S/C12H11FN2O.C11H8FN5O.C11H10FN3O.C11H9FN2O2.C7H8N2.C6H6FN.C6H7NO.2C4H8O.CH4S.2CH4.Li.H3N.2H2O/c1-8-12(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;;;;;;/h3-7H,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;2*1H4;;1H3;2*1H2/q;;;;;;;;;;;;+1;;;/p-1/b;;;;;;6-3-;;;;;;;;;
InChIKeyQSWWTHJAOOFDPY-OMDDGTGASA-M
MW1526.68 g/mol
LogP11.82
Rot. Bonds9

About lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate

lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate (PubChem CID 158993317) has the molecular formula C75H93F5LiN17O10S and a molecular weight of 1526.68 g/mol. Its IUPAC name is lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate
PubChem CID158993317
Molecular FormulaC75H93F5LiN17O10S
Molecular Weight1526.68 g/mol
Exact Mass1525.71
IUPAC Namelithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate
SMILESC.C.C/C=C(/C#N)C(C)=O.C1CCOC1.C1CCOC1.CC(=O)c1cn(-c2ccc(F)cc2)nc1C.CC(=O)c1cn(-c2ccc(F)cc2)nc1N.CS.Cc1nn(-c2ccc(F)cc2)cc1C(=O)N=[N+]=[N-].Cc1nn(-c2ccc(F)cc2)cc1C(=O)O.N.Nc1ccc(F)cc1.O.[Li+].[OH-].c1cc2c(cn1)CNC2
InChIInChI=1S/C12H11FN2O.C11H8FN5O.C11H10FN3O.C11H9FN2O2.C7H8N2.C6H6FN.C6H7NO.2C4H8O.CH4S.2CH4.Li.H3N.2H2O/c1-8-12(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;;;;;;/h3-7H,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;2*1H4;;1H3;2*1H2/q;;;;;;;;;;;;+1;;;/p-1/b;;;;;;6-3-;;;;;;;;;
InChIKeyQSWWTHJAOOFDPY-OMDDGTGASA-M
XLogP11.82
TPSA441.33 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms109
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001526.68
LogP ≤ 511.82
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

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'}

Analyze lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate with MolForge

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Related Compounds

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
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
(Z)-2-acetylbut-2-enenitrile;1-(3-amino-1-phenylpyrazol-4-yl)ethanone;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carbonyl azide;3-(benzhydrylideneamino)-1-phenylpyrazole-4-carboxylic acid;1-[3-(benzhydrylideneamino)-1-phenylpyrazol-4-yl]ethanone;1-(3-bromo-1-phenylpyrazol-4-yl)ethanone;2,3-dihydro-1H-pyrrolo[3,4-c]pyridine;ethene;methane;methanethiol;methanol;phenylhydrazine
CID 162068851

Frequently Asked Questions

What is the IUPAC name of lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate?
The IUPAC name of lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate (CID 158993317) is lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate.
What is the SMILES notation for lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate?
The canonical SMILES for lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate is C.C.C/C=C(/C#N)C(C)=O.C1CCOC1.C1CCOC1.CC(=O)c1cn(-c2ccc(F)cc2)nc1C.CC(=O)c1cn(-c2ccc(F)cc2)nc1N.CS.Cc1nn(-c2ccc(F)cc2)cc1C(=O)N=[N+]=[N-].Cc1nn(-c2ccc(F)cc2)cc1C(=O)O.N.Nc1ccc(F)cc1.O.[Li+].[OH-].c1cc2c(cn1)CNC2.
What is the InChIKey of lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate?
The InChIKey is QSWWTHJAOOFDPY-OMDDGTGASA-M. The full InChI is InChI=1S/C12H11FN2O.C11H8FN5O.C11H10FN3O.C11H9FN2O2.C7H8N2.C6H6FN.C6H7NO.2C4H8O.CH4S.2CH4.Li.H3N.2H2O/c1-8-12(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;;;;;;/h3-7H,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;2*1H4;;1H3;2*1H2/q;;;;;;;;;;;;+1;;;/p-1/b;;;;;;6-3-;;;;;;;;;.
What are the key properties of lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate?
lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate has a molecular weight of 1526.68 g/mol, XLogP of 11.82, 9 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(Z)-2-acetylbut-2-enenitrile;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;1-[1-(4-fluorophenyl)-3-methylpyrazol-4-yl]ethanone;methane;methanethiol;oxolane;hydroxide;hydrate is sourced from PubChem (CID 158993317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).