lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate

C46H48LiN9O10 — CID 165066591

IUPAClithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate
SMILESCCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)nn1-c1cncc2ccccc12.Cc1cc(C(=O)O)n(-c2cncc3ccccc23)n1.NNc1cncc2ccccc12.O.[Li+].[OH-]
InChIInChI=1S/C16H15N3O2.C14H11N3O2.C9H9N3.C7H10O4.Li.2H2O/c1-3-21-16(20)14-8-11(2)18-19(14)15-10-17-9-12-6-4-5-7-13(12)15;1-9-6-12(14(18)19)17(16-9)13-8-15-7-10-4-2-3-5-11(10)13;10-12-9-6-11-5-7-3-1-2-4-8(7)9;1-3-11-7(10)6(9)4-5(2)8;;;/h4-10H,3H2,1-2H3;2-8H,1H3,(H,18,19);1-6,12H,10H2;3-4H2,1-2H3;;2*1H2/q;;;;+1;;/p-1
InChIKeyVNQVMOJDZFLKGR-UHFFFAOYSA-M
MW893.88 g/mol
LogP2.95
Rot. Bonds10

About lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate

lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate (PubChem CID 165066591) has the molecular formula C46H48LiN9O10 and a molecular weight of 893.88 g/mol. Its IUPAC name is lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate
PubChem CID165066591
Molecular FormulaC46H48LiN9O10
Molecular Weight893.88 g/mol
Exact Mass893.37
IUPAC Namelithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate
SMILESCCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)nn1-c1cncc2ccccc12.Cc1cc(C(=O)O)n(-c2cncc3ccccc23)n1.NNc1cncc2ccccc12.O.[Li+].[OH-]
InChIInChI=1S/C16H15N3O2.C14H11N3O2.C9H9N3.C7H10O4.Li.2H2O/c1-3-21-16(20)14-8-11(2)18-19(14)15-10-17-9-12-6-4-5-7-13(12)15;1-9-6-12(14(18)19)17(16-9)13-8-15-7-10-4-2-3-5-11(10)13;10-12-9-6-11-5-7-3-1-2-4-8(7)9;1-3-11-7(10)6(9)4-5(2)8;;;/h4-10H,3H2,1-2H3;2-8H,1H3,(H,18,19);1-6,12H,10H2;3-4H2,1-2H3;;2*1H2/q;;;;+1;;/p-1
InChIKeyVNQVMOJDZFLKGR-UHFFFAOYSA-M
XLogP2.95
TPSA297.90 Ų
H-Bond Donors3
H-Bond Acceptors17
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500893.88
LogP ≤ 52.95
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;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate with MolForge

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Related Compounds

ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 2-oxopropanoate;ethyl 3-phenyl-1H-pyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-3-phenyl-1H-pyrazole-5-carboxamide;1-phenylethanone;3-phenyl-2H-pyrrole-5-carboxylic acid
CID 159040192
lithium;N-aminochloranuidylquinolin-5-amine;ethyl 2-methyl-4-oxopentanoate;ethyl 5-methyl-2-quinolin-5-ylpyrazole-3-carboxylate;N-methoxymethanamine;5-methyl-2-quinolin-5-ylpyrazole-3-carboxylic acid;hydroxide;hydrate
CID 159220023
Ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 1-methyl-3-phenylpyrazole-5-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(1-methyl-3-phenylpyrazol-5-yl)propan-1-one;1-methyl-3-phenylpyrazole-5-carboxylic acid
CID 159252603
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
Ethyl 2,4-dioxo-4-phenylbutanoate;ethyl 1-methyl-5-phenylpyrazole-3-carboxylate;[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methanamine;3-[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]-1-(1-methyl-5-phenylpyrazol-3-yl)propan-1-one;1-methyl-5-phenylpyrazole-3-carboxylic acid
CID 159903158
Lithium;ethyl 2-[(methoxyamino)methyl]-4-oxopentanoate;ethyl 5-methyl-2-quinolin-5-ylpyrazole-3-carboxylate;5-methyl-2-quinolin-5-ylpyrazole-3-carboxylic acid;quinolin-5-amine;quinolin-5-ylhydrazine;hydroxide;hydrate
CID 160441166
Ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;methane
CID 160646251
Lithium;ethyl 2-imino-4-oxopentanoate;ethyl 5-methyl-2-quinolin-5-ylpyrazole-3-carboxylate;methanol;5-methyl-2-quinolin-5-ylpyrazole-3-carboxylic acid;quinolin-5-amine;quinolin-5-ylhydrazine;hydroxide;hydrate
CID 164978180

Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate?
The IUPAC name of lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate (CID 165066591) is lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate?
The canonical SMILES for lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate is CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)nn1-c1cncc2ccccc12.Cc1cc(C(=O)O)n(-c2cncc3ccccc23)n1.NNc1cncc2ccccc12.O.[Li+].[OH-].
What is the InChIKey of lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate?
The InChIKey is VNQVMOJDZFLKGR-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N3O2.C14H11N3O2.C9H9N3.C7H10O4.Li.2H2O/c1-3-21-16(20)14-8-11(2)18-19(14)15-10-17-9-12-6-4-5-7-13(12)15;1-9-6-12(14(18)19)17(16-9)13-8-15-7-10-4-2-3-5-11(10)13;10-12-9-6-11-5-7-3-1-2-4-8(7)9;1-3-11-7(10)6(9)4-5(2)8;;;/h4-10H,3H2,1-2H3;2-8H,1H3,(H,18,19);1-6,12H,10H2;3-4H2,1-2H3;;2*1H2/q;;;;+1;;/p-1.
What are the key properties of lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate?
lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate has a molecular weight of 893.88 g/mol, XLogP of 2.95, 10 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 2,4-dioxopentanoate;ethyl 2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylate;isoquinolin-4-ylhydrazine;2-isoquinolin-4-yl-5-methylpyrazole-3-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 165066591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).