lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate

C64H61Cl4LiN22O14 — CID 167602231

About lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate

lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate (PubChem CID 167602231) has the molecular formula C64H61Cl4LiN22O14 and a molecular weight of 1511.08 g/mol. Its IUPAC name is lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate
• PubChem CID: 167602231
• Molecular Formula: C64H61Cl4LiN22O14
• Molecular Weight: 1511.08 g/mol
• Exact Mass: 1508.37
• IUPAC Name: lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate
• SMILES: CCOC(=O)c1cc(Cl)nn1-c1ncccn1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)nn1-c1ncccn1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)nn1-c1ncccn1.NC(=O)C(O)C(N)Cc1ccccc1.O.O=C(O)c1cc(Cl)nn1-c1ncccn1.[Li+].[OH-]
• InChI: InChI=1S/2C18H15ClN6O3.C10H9ClN4O2.C10H14N2O2.C8H5ClN4O2.Li.2H2O/c2*19-14-10-13(25(24-14)18-21-7-4-8-22-18)17(28)23-12(15(26)16(20)27)9-11-5-2-1-3-6-11;1-2-17-9(16)7-6-8(11)14-15(7)10-12-4-3-5-13-10;11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;9-6-4-5(7(14)15)13(12-6)8-10-2-1-3-11-8;;;/h2*1-8,10,12H,9H2,(H2,20,27)(H,23,28);3-6H,2H2,1H3;1-5,8-9,13H,6,11H2,(H2,12,14);1-4H,(H,14,15);;2*1H2/q;;;;;+1;;/p-1
• InChIKey: LYOKNCPFNWFSOW-UHFFFAOYSA-M
• XLogP: -0.67
• TPSA: 567.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 23
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1511.08
LogP ≤ 5	-0.67
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate?

The IUPAC name of lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate (CID 167602231) is lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate.

What is the SMILES notation for lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate?

The canonical SMILES for lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate is CCOC(=O)c1cc(Cl)nn1-c1ncccn1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)nn1-c1ncccn1.NC(=O)C(=O)C(Cc1ccccc1)NC(=O)c1cc(Cl)nn1-c1ncccn1.NC(=O)C(O)C(N)Cc1ccccc1.O.O=C(O)c1cc(Cl)nn1-c1ncccn1.[Li+].[OH-].

What is the InChIKey of lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate?

The InChIKey is LYOKNCPFNWFSOW-UHFFFAOYSA-M. The full InChI is InChI=1S/2C18H15ClN6O3.C10H9ClN4O2.C10H14N2O2.C8H5ClN4O2.Li.2H2O/c2*19-14-10-13(25(24-14)18-21-7-4-8-22-18)17(28)23-12(15(26)16(20)27)9-11-5-2-1-3-6-11;1-2-17-9(16)7-6-8(11)14-15(7)10-12-4-3-5-13-10;11-8(9(13)10(12)14)6-7-4-2-1-3-5-7;9-6-4-5(7(14)15)13(12-6)8-10-2-1-3-11-8;;;/h2*1-8,10,12H,9H2,(H2,20,27)(H,23,28);3-6H,2H2,1H3;1-5,8-9,13H,6,11H2,(H2,12,14);1-4H,(H,14,15);;2*1H2/q;;;;;+1;;/p-1.

What are the key properties of lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate?

lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate has a molecular weight of 1511.08 g/mol, XLogP of -0.67, 23 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;bis(N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxamide);3-amino-2-hydroxy-4-phenylbutanamide;3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylic acid;ethyl 3-chloro-1-pyrimidin-2-ylpyrazole-5-carboxylate;hydroxide;hydrate is sourced from PubChem (CID 167602231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).