lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride

C35H45ClLiN9O10 — CID 167654055

IUPAClithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride
SMILESCOC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)nn1-c1ncccc1C.Cc1cc(C(=O)O)n(-c2ncccc2C)n1.Cc1cccnc1NN.Cl.O.[Li+].[OH-]
InChIInChI=1S/C12H13N3O2.C11H11N3O2.C6H9N3.C6H8O4.ClH.Li.2H2O/c1-8-5-4-6-13-11(8)15-10(12(16)17-3)7-9(2)14-15;1-7-4-3-5-12-10(7)14-9(11(15)16)6-8(2)13-14;1-5-3-2-4-8-6(5)9-7;1-4(7)3-5(8)6(9)10-2;;;;/h4-7H,1-3H3;3-6H,1-2H3,(H,15,16);2-4H,7H2,1H3,(H,8,9);3H2,1-2H3;1H;;2*1H2/q;;;;;+1;;/p-1
InChIKeyITDNHKHCLYNEKO-UHFFFAOYSA-M
MW794.19 g/mol
LogP0.06
Rot. Bonds8

About lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride

lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride (PubChem CID 167654055) has the molecular formula C35H45ClLiN9O10 and a molecular weight of 794.19 g/mol. Its IUPAC name is lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride.

Molecular Properties

Compound Namelithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride
PubChem CID167654055
Molecular FormulaC35H45ClLiN9O10
Molecular Weight794.19 g/mol
Exact Mass793.31
IUPAC Namelithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride
SMILESCOC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)nn1-c1ncccc1C.Cc1cc(C(=O)O)n(-c2ncccc2C)n1.Cc1cccnc1NN.Cl.O.[Li+].[OH-]
InChIInChI=1S/C12H13N3O2.C11H11N3O2.C6H9N3.C6H8O4.ClH.Li.2H2O/c1-8-5-4-6-13-11(8)15-10(12(16)17-3)7-9(2)14-15;1-7-4-3-5-12-10(7)14-9(11(15)16)6-8(2)13-14;1-5-3-2-4-8-6(5)9-7;1-4(7)3-5(8)6(9)10-2;;;;/h4-7H,1-3H3;3-6H,1-2H3,(H,15,16);2-4H,7H2,1H3,(H,8,9);3H2,1-2H3;1H;;2*1H2/q;;;;;+1;;/p-1
InChIKeyITDNHKHCLYNEKO-UHFFFAOYSA-M
XLogP0.06
TPSA297.90 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.19
LogP ≤ 50.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride with MolForge

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Related Compounds

Lithium;ethyl 2-methoxyimino-4-oxopentanoate;ethyl 5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate;(5-methyl-2-pyridinyl)hydrazine;5-methyl-2-[5-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylic acid;hydroxide
CID 159507902
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
Lithium;ethyl 2-methoxyimino-4-oxopentanoate;ethyl 5-methyl-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate;5-methyl-2-[6-methyl-4-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylic acid;[6-methyl-4-(trifluoromethyl)-2-pyridinyl]hydrazine;hydroxide;hydrate
CID 167704240
Lithium;(4,6-dimethyl-2-pyridinyl)hydrazine;2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylic acid;ethyl 2-(4,6-dimethyl-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methane;methyl 2-methoxyimino-4-oxopentanoate;hydroxide;hydrate
CID 157647846
2-Chloroquinazoline;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-1-quinazolin-2-ylpyrazole-3-carboxylate;ethyl 5-methyl-2-quinazolin-2-ylpyrazole-3-carboxylate;hydrazine;quinazolin-2-ylhydrazine;hydrate
CID 157979050
(5-Bromo-2-pyridinyl)hydrazine;5-[1-(5-bromo-2-pyridinyl)-5-methylpyrazol-3-yl]-3-methyl-1,3,4-oxadiazol-2-one;ethyl 1-(5-bromo-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2,4-dioxopentanoate
CID 158986018
Lithium;ethyl 2-isoquinolin-1-yl-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;isoquinolin-1-ylhydrazine;2-isoquinolin-1-yl-5-methylpyrazole-3-carboxylic acid;hydroxide
CID 159253806
CID 159695466
CID 159695466
Lithium;(4,6-dimethyl-2-pyridinyl)hydrazine;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;hydroxide
CID 160977570
Methane;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;pyrazin-2-ylhydrazine
CID 161079879
(3,5-Dichloro-2-pyridinyl)hydrazine;methyl 2-(3,5-dichloro-2-pyridinyl)-5-methylpyrazole-3-carboxylate;methyl 2,4-dioxopentanoate
CID 161189030
Dipotassium;2-(5-cyano-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-(5-cyano-2-pyridinyl)-5-methylpyrazole-3-carboxylate;ethyl 2-methoxyimino-4-oxopentanoate;6-hydrazinylpyridine-3-carbonitrile;trimethyl(oxido)silane
CID 161346938

Frequently Asked Questions

What is the IUPAC name of lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride?
The IUPAC name of lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride (CID 167654055) is lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride.
What is the SMILES notation for lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride?
The canonical SMILES for lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride is COC(=O)C(=O)CC(C)=O.COC(=O)c1cc(C)nn1-c1ncccc1C.Cc1cc(C(=O)O)n(-c2ncccc2C)n1.Cc1cccnc1NN.Cl.O.[Li+].[OH-].
What is the InChIKey of lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride?
The InChIKey is ITDNHKHCLYNEKO-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H13N3O2.C11H11N3O2.C6H9N3.C6H8O4.ClH.Li.2H2O/c1-8-5-4-6-13-11(8)15-10(12(16)17-3)7-9(2)14-15;1-7-4-3-5-12-10(7)14-9(11(15)16)6-8(2)13-14;1-5-3-2-4-8-6(5)9-7;1-4(7)3-5(8)6(9)10-2;;;;/h4-7H,1-3H3;3-6H,1-2H3,(H,15,16);2-4H,7H2,1H3,(H,8,9);3H2,1-2H3;1H;;2*1H2/q;;;;;+1;;/p-1.
What are the key properties of lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride?
lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride has a molecular weight of 794.19 g/mol, XLogP of 0.06, 8 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methyl 2,4-dioxopentanoate;methyl 5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(3-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(3-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate;hydrochloride is sourced from PubChem (CID 167654055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).