lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate

C42H58F3LiN10O12 — CID 162191615

About lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate

lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate (PubChem CID 162191615) has the molecular formula C42H58F3LiN10O12 and a molecular weight of 958.92 g/mol. Its IUPAC name is lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate
• PubChem CID: 162191615
• Molecular Formula: C42H58F3LiN10O12
• Molecular Weight: 958.92 g/mol
• Exact Mass: 958.43
• IUPAC Name: lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate
• SMILES: CCOC(=O)C(CC(C)=O)=NOC.CCOC(=O)c1cc(C)nn1-c1cc(C)cc(C)n1.Cc1cc(C(F)(F)F)cc(NN)n1.Cc1cc(C)nc(-n2nc(C)cc2C(=O)O)c1.O.OCO.[Li+].[OH-]
• InChI: InChI=1S/C14H17N3O2.C12H13N3O2.C8H13NO4.C7H8F3N3.CH4O2.Li.2H2O/c1-5-19-14(18)12-8-11(4)16-17(12)13-7-9(2)6-10(3)15-13;1-7-4-8(2)13-11(5-7)15-10(12(16)17)6-9(3)14-15;1-4-13-8(11)7(9-12-3)5-6(2)10;1-4-2-5(7(8,9)10)3-6(12-4)13-11;2-1-3;;;/h6-8H,5H2,1-4H3;4-6H,1-3H3,(H,16,17);4-5H2,1-3H3;2-3H,11H2,1H3,(H,12,13);2-3H,1H2;;2*1H2/q;;;;;+1;;/p-1
• InChIKey: CDCUJZTXEIQWRB-UHFFFAOYSA-M
• XLogP: 1.42
• TPSA: 342.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.92
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate?

The IUPAC name of lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate (CID 162191615) is lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate.

What is the SMILES notation for lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate?

The canonical SMILES for lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate is CCOC(=O)C(CC(C)=O)=NOC.CCOC(=O)c1cc(C)nn1-c1cc(C)cc(C)n1.Cc1cc(C(F)(F)F)cc(NN)n1.Cc1cc(C)nc(-n2nc(C)cc2C(=O)O)c1.O.OCO.[Li+].[OH-].

What is the InChIKey of lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate?

The InChIKey is CDCUJZTXEIQWRB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H17N3O2.C12H13N3O2.C8H13NO4.C7H8F3N3.CH4O2.Li.2H2O/c1-5-19-14(18)12-8-11(4)16-17(12)13-7-9(2)6-10(3)15-13;1-7-4-8(2)13-11(5-7)15-10(12(16)17)6-9(3)14-15;1-4-13-8(11)7(9-12-3)5-6(2)10;1-4-2-5(7(8,9)10)3-6(12-4)13-11;2-1-3;;;/h6-8H,5H2,1-4H3;4-6H,1-3H3,(H,16,17);4-5H2,1-3H3;2-3H,11H2,1H3,(H,12,13);2-3H,1H2;;2*1H2/q;;;;;+1;;/p-1.

What are the key properties of lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate?

lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate has a molecular weight of 958.92 g/mol, XLogP of 1.42, 11 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;methanediol;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate is sourced from PubChem (CID 162191615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).