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

C21H27LiN8O6 — CID 167621727

IUPAClithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate
SMILESC.CCOC(=O)c1cc(C)nn1-c1cnccn1.Cc1cc(C(=O)O)n(-c2cnccn2)n1.O.[Li+].[OH-]
InChIInChI=1S/C11H12N4O2.C9H8N4O2.CH4.Li.2H2O/c1-3-17-11(16)9-6-8(2)14-15(9)10-7-12-4-5-13-10;1-6-4-7(9(14)15)13(12-6)8-5-10-2-3-11-8;;;;/h4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15);1H4;;2*1H2/q;;;+1;;/p-1
InChIKeyKWMILSCQKWVRGQ-UHFFFAOYSA-M
MW494.44 g/mol
LogP-1.55
Rot. Bonds5

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

lithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate (PubChem CID 167621727) has the molecular formula C21H27LiN8O6 and a molecular weight of 494.44 g/mol. Its IUPAC name is lithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate
PubChem CID167621727
Molecular FormulaC21H27LiN8O6
Molecular Weight494.44 g/mol
Exact Mass494.22
IUPAC Namelithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate
SMILESC.CCOC(=O)c1cc(C)nn1-c1cnccn1.Cc1cc(C(=O)O)n(-c2cnccn2)n1.O.[Li+].[OH-]
InChIInChI=1S/C11H12N4O2.C9H8N4O2.CH4.Li.2H2O/c1-3-17-11(16)9-6-8(2)14-15(9)10-7-12-4-5-13-10;1-6-4-7(9(14)15)13(12-6)8-5-10-2-3-11-8;;;;/h4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15);1H4;;2*1H2/q;;;+1;;/p-1
InChIKeyKWMILSCQKWVRGQ-UHFFFAOYSA-M
XLogP-1.55
TPSA212.30 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.44
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of lithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate?
The IUPAC name of lithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate (CID 167621727) is lithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate?
The canonical SMILES for lithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate is C.CCOC(=O)c1cc(C)nn1-c1cnccn1.Cc1cc(C(=O)O)n(-c2cnccn2)n1.O.[Li+].[OH-].
What is the InChIKey of lithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate?
The InChIKey is KWMILSCQKWVRGQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H12N4O2.C9H8N4O2.CH4.Li.2H2O/c1-3-17-11(16)9-6-8(2)14-15(9)10-7-12-4-5-13-10;1-6-4-7(9(14)15)13(12-6)8-5-10-2-3-11-8;;;;/h4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15);1H4;;2*1H2/q;;;+1;;/p-1.
What are the key properties of lithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate?
lithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate has a molecular weight of 494.44 g/mol, XLogP of -1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;ethyl 5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylate;methane;5-methyl-2-pyrazin-2-ylpyrazole-3-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 167621727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).