lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate

C21H23LiN6O6 — CID 160779851

IUPAClithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate
SMILESCOC(=O)c1cc(-c2cccnc2)nn1C.Cn1nc(-c2cccnc2)cc1C(=O)O.O.[Li+].[OH-]
InChIInChI=1S/C11H11N3O2.C10H9N3O2.Li.2H2O/c1-14-10(11(15)16-2)6-9(13-14)8-4-3-5-12-7-8;1-13-9(10(14)15)5-8(12-13)7-3-2-4-11-6-7;;;/h3-7H,1-2H3;2-6H,1H3,(H,14,15);;2*1H2/q;;+1;;/p-1
InChIKeyFUMQZRDWNVOROD-UHFFFAOYSA-M
MW462.39 g/mol
LogP-1.55
Rot. Bonds4

About lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate

lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate (PubChem CID 160779851) has the molecular formula C21H23LiN6O6 and a molecular weight of 462.39 g/mol. Its IUPAC name is lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate
PubChem CID160779851
Molecular FormulaC21H23LiN6O6
Molecular Weight462.39 g/mol
Exact Mass462.18
IUPAC Namelithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate
SMILESCOC(=O)c1cc(-c2cccnc2)nn1C.Cn1nc(-c2cccnc2)cc1C(=O)O.O.[Li+].[OH-]
InChIInChI=1S/C11H11N3O2.C10H9N3O2.Li.2H2O/c1-14-10(11(15)16-2)6-9(13-14)8-4-3-5-12-7-8;1-13-9(10(14)15)5-8(12-13)7-3-2-4-11-6-7;;;/h3-7H,1-2H3;2-6H,1H3,(H,14,15);;2*1H2/q;;+1;;/p-1
InChIKeyFUMQZRDWNVOROD-UHFFFAOYSA-M
XLogP-1.55
TPSA186.52 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 5-1.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Launch Full Analysis

Related Compounds

1-(2-Aminoethyl)-3-[2-(Quinolin-3-Yl)pyridin-4-Yl]-1h-Pyrazole-5-Carboxylic Acid
CID 9826115
3-(1-Ethyl-1h-Indol-3-Yl)-1-Methyl-1h-Pyrazole-5-Carboxylic Acid
CID 122164592
Ethyl 1-(2-methylphenyl)-3-pyridin-3-ylpyrazole-5-carboxylate
CID 2405912
6-[(6-Methoxy-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151149
6-[(2-Phenyl-6-vinylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151150
6-[[2-Phenyl-6-(trifluoromethyl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 60151152
6-[(6-Methyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 60151153
6-[[2-Phenyl-6-(propen-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]pyridine-2-carboxylic acid
CID 86704838
6-[(6-Cyano-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704841
6-[(6-Fluoro-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704854
6-[(6-Cyclopropyl-2-phenylpyrazolo[1,5-a]pyridin-3-yl)methyl]pyridine-2-carboxylic acid
CID 86704858
8-(4-(1-Methyl-1H-pyrazol-4-yl)phenyl)-1,6-naphthyridine-2-carboxylic acid
CID 118660735

Frequently Asked Questions

What is the IUPAC name of lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate?
The IUPAC name of lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate (CID 160779851) is lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate.
What is the SMILES notation for lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate?
The canonical SMILES for lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate is COC(=O)c1cc(-c2cccnc2)nn1C.Cn1nc(-c2cccnc2)cc1C(=O)O.O.[Li+].[OH-].
What is the InChIKey of lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate?
The InChIKey is FUMQZRDWNVOROD-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H11N3O2.C10H9N3O2.Li.2H2O/c1-14-10(11(15)16-2)6-9(13-14)8-4-3-5-12-7-8;1-13-9(10(14)15)5-8(12-13)7-3-2-4-11-6-7;;;/h3-7H,1-2H3;2-6H,1H3,(H,14,15);;2*1H2/q;;+1;;/p-1.
What are the key properties of lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate?
lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate has a molecular weight of 462.39 g/mol, XLogP of -1.55, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;methyl 1-methyl-3-pyridin-3-ylpyrazole-5-carboxylate;1-methyl-3-pyridin-3-ylpyrazole-5-carboxylic acid;hydroxide;hydrate is sourced from PubChem (CID 160779851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).