lithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate

C19H21LiN8O6 — CID 159082918

IUPAClithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate
SMILESCOC(=O)c1cc(C)nn1-c1cnccn1.Cc1cc(C(=O)O)n(-c2cnccn2)n1.O.[Li+].[OH-]
InChIInChI=1S/C10H10N4O2.C9H8N4O2.Li.2H2O/c1-7-5-8(10(15)16-2)14(13-7)9-6-11-3-4-12-9;1-6-4-7(9(14)15)13(12-6)8-5-10-2-3-11-8;;;/h3-6H,1-2H3;2-5H,1H3,(H,14,15);;2*1H2/q;;+1;;/p-1
InChIKeyWIEZZNAQDMYONN-UHFFFAOYSA-M
MW464.37 g/mol
LogP-2.57
Rot. Bonds4

About lithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate

lithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate (PubChem CID 159082918) has the molecular formula C19H21LiN8O6 and a molecular weight of 464.37 g/mol. Its IUPAC name is lithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate
PubChem CID159082918
Molecular FormulaC19H21LiN8O6
Molecular Weight464.37 g/mol
Exact Mass464.17
IUPAC Namelithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate
SMILESCOC(=O)c1cc(C)nn1-c1cnccn1.Cc1cc(C(=O)O)n(-c2cnccn2)n1.O.[Li+].[OH-]
InChIInChI=1S/C10H10N4O2.C9H8N4O2.Li.2H2O/c1-7-5-8(10(15)16-2)14(13-7)9-6-11-3-4-12-9;1-6-4-7(9(14)15)13(12-6)8-5-10-2-3-11-8;;;/h3-6H,1-2H3;2-5H,1H3,(H,14,15);;2*1H2/q;;+1;;/p-1
InChIKeyWIEZZNAQDMYONN-UHFFFAOYSA-M
XLogP-2.57
TPSA212.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 5-2.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of lithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate?
The IUPAC name of lithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate (CID 159082918) is lithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate?
The canonical SMILES for lithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate is COC(=O)c1cc(C)nn1-c1cnccn1.Cc1cc(C(=O)O)n(-c2cnccn2)n1.O.[Li+].[OH-].
What is the InChIKey of lithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate?
The InChIKey is WIEZZNAQDMYONN-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N4O2.C9H8N4O2.Li.2H2O/c1-7-5-8(10(15)16-2)14(13-7)9-6-11-3-4-12-9;1-6-4-7(9(14)15)13(12-6)8-5-10-2-3-11-8;;;/h3-6H,1-2H3;2-5H,1H3,(H,14,15);;2*1H2/q;;+1;;/p-1.
What are the key properties of lithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate?
lithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate has a molecular weight of 464.37 g/mol, XLogP of -2.57, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 159082918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).