lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate

C62H70ClLiN16O15 — CID 158511923

IUPAClithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate
SMILESCC(=O)O.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)nn1-c1ccc(-c2ccccc2)nn1.Cc1cc(C(=O)O)n(-c2ccc(-c3ccccc3)nn2)n1.Clc1ccc(-c2ccccc2)nn1.NN.NNc1ccc(-c2ccccc2)nn1.O.O.O=CO.[Li+].[OH-]
InChIInChI=1S/C17H16N4O2.C15H12N4O2.C10H7ClN2.C10H10N4.C7H10O4.C2H4O2.CH2O2.Li.H4N2.3H2O/c1-3-23-17(22)15-11-12(2)20-21(15)16-10-9-14(18-19-16)13-7-5-4-6-8-13;1-10-9-13(15(20)21)19(18-10)14-8-7-12(16-17-14)11-5-3-2-4-6-11;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;11-12-10-7-6-9(13-14-10)8-4-2-1-3-5-8;1-3-11-7(10)6(9)4-5(2)8;1-2(3)4;2-1-3;;1-2;;;/h4-11H,3H2,1-2H3;2-9H,1H3,(H,20,21);1-7H;1-7H,11H2,(H,12,14);3-4H2,1-2H3;1H3,(H,3,4);1H,(H,2,3);;1-2H2;3*1H2/q;;;;;;;+1;;;;/p-1
InChIKeyHWFHQZJXSKXLTR-UHFFFAOYSA-M
MW1321.73 g/mol
LogP3.26
Rot. Bonds14

About lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate

lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate (PubChem CID 158511923) has the molecular formula C62H70ClLiN16O15 and a molecular weight of 1321.73 g/mol. Its IUPAC name is lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate.

Molecular Properties

Compound Namelithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate
PubChem CID158511923
Molecular FormulaC62H70ClLiN16O15
Molecular Weight1321.73 g/mol
Exact Mass1320.51
IUPAC Namelithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate
SMILESCC(=O)O.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)nn1-c1ccc(-c2ccccc2)nn1.Cc1cc(C(=O)O)n(-c2ccc(-c3ccccc3)nn2)n1.Clc1ccc(-c2ccccc2)nn1.NN.NNc1ccc(-c2ccccc2)nn1.O.O.O=CO.[Li+].[OH-]
InChIInChI=1S/C17H16N4O2.C15H12N4O2.C10H7ClN2.C10H10N4.C7H10O4.C2H4O2.CH2O2.Li.H4N2.3H2O/c1-3-23-17(22)15-11-12(2)20-21(15)16-10-9-14(18-19-16)13-7-5-4-6-8-13;1-10-9-13(15(20)21)19(18-10)14-8-7-12(16-17-14)11-5-3-2-4-6-11;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;11-12-10-7-6-9(13-14-10)8-4-2-1-3-5-8;1-3-11-7(10)6(9)4-5(2)8;1-2(3)4;2-1-3;;1-2;;;/h4-11H,3H2,1-2H3;2-9H,1H3,(H,20,21);1-7H;1-7H,11H2,(H,12,14);3-4H2,1-2H3;1H3,(H,3,4);1H,(H,2,3);;1-2H2;3*1H2/q;;;;;;;+1;;;;/p-1
InChIKeyHWFHQZJXSKXLTR-UHFFFAOYSA-M
XLogP3.26
TPSA520.49 Ų
H-Bond Donors7
H-Bond Acceptors26
Rotatable Bonds14
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001321.73
LogP ≤ 53.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate with MolForge

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Related Compounds

Lithium;2-chloro-6-methylpyridine;ethyl 2-methoxyimino-4-oxopentanoate;ethyl 5-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylate;hydrazine;(6-methyl-2-pyridinyl)hydrazine;5-methyl-2-[6-(trifluoromethyl)-2-pyridinyl]pyrazole-3-carboxylic acid;hydroxide;hydrate
CID 162212173
Lithium;2-chloro-6-methylpyridine;ethyl 2-[(methoxyamino)methyl]-4-oxopentanoate;ethyl 5-methyl-2-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate;hydrazine;5-methyl-2-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(6-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate
CID 160089607
Lithium;2-chloro-6-methylpyridine;ethyl 2-methoxyimino-4-oxopentanoate;ethyl 5-methyl-2-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate;hydrazine;5-methyl-2-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(6-methyl-2-pyridinyl)hydrazine;hydroxide;hydrate
CID 164994993
Lithium;2-chloro-6-methylpyridine;ethyl 2-methoxyimino-4-oxopentanoate;ethyl 5-methyl-2-(6-methyl-2-pyridinyl)pyrazole-3-carboxylate;5-methyl-2-(6-methyl-2-pyridinyl)pyrazole-3-carboxylic acid;(6-methyl-2-pyridinyl)hydrazine;hydroxide
CID 167581908
Lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;hydrazine;methanol;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;trihydrate
CID 167699087

Frequently Asked Questions

What is the IUPAC name of lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate?
The IUPAC name of lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate (CID 158511923) is lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate.
What is the SMILES notation for lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate?
The canonical SMILES for lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate is CC(=O)O.CCOC(=O)C(=O)CC(C)=O.CCOC(=O)c1cc(C)nn1-c1ccc(-c2ccccc2)nn1.Cc1cc(C(=O)O)n(-c2ccc(-c3ccccc3)nn2)n1.Clc1ccc(-c2ccccc2)nn1.NN.NNc1ccc(-c2ccccc2)nn1.O.O.O=CO.[Li+].[OH-].
What is the InChIKey of lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate?
The InChIKey is HWFHQZJXSKXLTR-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H16N4O2.C15H12N4O2.C10H7ClN2.C10H10N4.C7H10O4.C2H4O2.CH2O2.Li.H4N2.3H2O/c1-3-23-17(22)15-11-12(2)20-21(15)16-10-9-14(18-19-16)13-7-5-4-6-8-13;1-10-9-13(15(20)21)19(18-10)14-8-7-12(16-17-14)11-5-3-2-4-6-11;11-10-7-6-9(12-13-10)8-4-2-1-3-5-8;11-12-10-7-6-9(13-14-10)8-4-2-1-3-5-8;1-3-11-7(10)6(9)4-5(2)8;1-2(3)4;2-1-3;;1-2;;;/h4-11H,3H2,1-2H3;2-9H,1H3,(H,20,21);1-7H;1-7H,11H2,(H,12,14);3-4H2,1-2H3;1H3,(H,3,4);1H,(H,2,3);;1-2H2;3*1H2/q;;;;;;;+1;;;;/p-1.
What are the key properties of lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate?
lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate has a molecular weight of 1321.73 g/mol, XLogP of 3.26, 14 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;acetic acid;3-chloro-6-phenylpyridazine;ethyl 2,4-dioxopentanoate;ethyl 5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylate;formic acid;hydrazine;5-methyl-2-(6-phenylpyridazin-3-yl)pyrazole-3-carboxylic acid;(6-phenylpyridazin-3-yl)hydrazine;hydroxide;dihydrate is sourced from PubChem (CID 158511923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).