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

C47H49LiN10O9 — CID 159253806

IUPAClithium;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
SMILESCCOC(=O)C(CC(C)=O)=NOC.CCOC(=O)c1cc(C)nn1-c1nccc2ccccc12.Cc1cc(C(=O)O)n(-c2nccc3ccccc23)n1.NNc1nccc2ccccc12.[Li+].[OH-]
InChIInChI=1S/C16H15N3O2.C14H11N3O2.C9H9N3.C8H13NO4.Li.H2O/c1-3-21-16(20)14-10-11(2)18-19(14)15-13-7-5-4-6-12(13)8-9-17-15;1-9-8-12(14(18)19)17(16-9)13-11-5-3-2-4-10(11)6-7-15-13;10-12-9-8-4-2-1-3-7(8)5-6-11-9;1-4-13-8(11)7(9-12-3)5-6(2)10;;/h4-10H,3H2,1-2H3;2-8H,1H3,(H,18,19);1-6H,10H2,(H,11,12);4-5H2,1-3H3;;1H2/q;;;;+1;/p-1
InChIKeyKVQCVBCCDUUPKK-UHFFFAOYSA-M
MW904.91 g/mol
LogP4.21
Rot. Bonds11

About 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

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 (PubChem CID 159253806) has the molecular formula C47H49LiN10O9 and a molecular weight of 904.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namelithium;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
PubChem CID159253806
Molecular FormulaC47H49LiN10O9
Molecular Weight904.91 g/mol
Exact Mass904.38
IUPAC Namelithium;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
SMILESCCOC(=O)C(CC(C)=O)=NOC.CCOC(=O)c1cc(C)nn1-c1nccc2ccccc12.Cc1cc(C(=O)O)n(-c2nccc3ccccc23)n1.NNc1nccc2ccccc12.[Li+].[OH-]
InChIInChI=1S/C16H15N3O2.C14H11N3O2.C9H9N3.C8H13NO4.Li.H2O/c1-3-21-16(20)14-10-11(2)18-19(14)15-13-7-5-4-6-12(13)8-9-17-15;1-9-8-12(14(18)19)17(16-9)13-11-5-3-2-4-10(11)6-7-15-13;10-12-9-8-4-2-1-3-7(8)5-6-11-9;1-4-13-8(11)7(9-12-3)5-6(2)10;;/h4-10H,3H2,1-2H3;2-8H,1H3,(H,18,19);1-6H,10H2,(H,11,12);4-5H2,1-3H3;;1H2/q;;;;+1;/p-1
InChIKeyKVQCVBCCDUUPKK-UHFFFAOYSA-M
XLogP4.21
TPSA270.92 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds11
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500904.91
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
ethyl 3-naphthalen-2-yl-1-pyridin-2-ylpyrazole-5-carboxylate;ethyl 3-naphthalen-2-yl-2-pyridin-2-yl-1H-pyrazol-2-ium-5-carboxylate
CID 157244145
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
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
CID 159695466
CID 159695466
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
ethyl 4-hydroxy-2-oxo-4-quinolin-4-ylbut-3-enoate;ethyl 1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylate;methane;N-methoxy-N-methylquinoline-4-carboxamide;1-(6-methyl-2-pyridinyl)-5-quinolin-4-ylpyrazole-3-carboxylic acid;quinoline-4-carboxylic acid;1-quinolin-4-ylethanone
CID 160753002
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C(CC(C)=O)=NOC.CCOC(=O)c1cc(C)nn1-c1nccc2ccccc12.Cc1cc(C(=O)O)n(-c2nccc3ccccc23)n1.NNc1nccc2ccccc12.[Li+].[OH-].
What is the InChIKey of 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?
The InChIKey is KVQCVBCCDUUPKK-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H15N3O2.C14H11N3O2.C9H9N3.C8H13NO4.Li.H2O/c1-3-21-16(20)14-10-11(2)18-19(14)15-13-7-5-4-6-12(13)8-9-17-15;1-9-8-12(14(18)19)17(16-9)13-11-5-3-2-4-10(11)6-7-15-13;10-12-9-8-4-2-1-3-7(8)5-6-11-9;1-4-13-8(11)7(9-12-3)5-6(2)10;;/h4-10H,3H2,1-2H3;2-8H,1H3,(H,18,19);1-6H,10H2,(H,11,12);4-5H2,1-3H3;;1H2/q;;;;+1;/p-1.
What are the key properties of 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?
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 has a molecular weight of 904.91 g/mol, XLogP of 4.21, 11 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159253806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).