lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide

C115H143BBrF3LiN24NaO17 — CID 164961817

About lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide

lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide (PubChem CID 164961817) has the molecular formula C115H143BBrF3LiN24NaO17 and a molecular weight of 2311.20 g/mol. Its IUPAC name is lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide.

Molecular Properties

• Compound Name: lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide
• PubChem CID: 164961817
• Molecular Formula: C115H143BBrF3LiN24NaO17
• Molecular Weight: 2311.20 g/mol
• Exact Mass: 2309.03
• IUPAC Name: lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide
• SMILES: C.CC(C)n1ccc(Br)n1.COC(=O)c1cc(-c2ccn(C(C)C)n2)c(C)cc1F.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1F.COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)Nc1cccc(-c2nnnn2C(C)C)n1.COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)Nc1cccc(-c2nnnn2C(C)C)n1.COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)O.C[O-].Cc1cc(F)c(C(=O)O)cc1-c1ccn(C(C)C)n1.[Li+].[Na+].[OH-]
• InChI: InChI=1S/2C24H28N8O2.C15H20BFO4.C15H17FN2O2.C15H18N2O3.C14H15FN2O2.C6H9BrN2.CH3O.CH4.Li.Na.H2O/c2*1-14(2)31-11-10-19(28-31)17-13-18(21(34-6)12-16(17)5)24(33)26-22-9-7-8-20(25-22)23-27-29-30-32(23)15(3)4;1-9-7-12(17)10(13(18)19-6)8-11(9)16-20-14(2,3)15(4,5)21-16;1-9(2)18-6-5-14(17-18)11-8-12(15(19)20-4)13(16)7-10(11)3;1-9(2)17-6-5-13(16-17)11-8-12(15(18)19)14(20-4)7-10(11)3;1-8(2)17-5-4-13(16-17)10-7-11(14(18)19)12(15)6-9(10)3;1-5(2)9-4-3-6(7)8-9;1-2;;;;/h2*7-15H,1-6H3,(H,25,26,33);7-8H,1-6H3;5-9H,1-4H3;5-9H,1-4H3,(H,18,19);4-8H,1-3H3,(H,18,19);3-5H,1-2H3;1H3;1H4;;;1H2/q;;;;;;;-1;;2*+1;/p-1
• InChIKey: BYCWWGMSHKELSI-UHFFFAOYSA-M
• XLogP: 16.34
• TPSA: 504.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 37
• Rotatable Bonds: 27
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2311.20
LogP ≤ 5	16.34
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	37

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide?

The IUPAC name of lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide (CID 164961817) is lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide.

What is the SMILES notation for lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide?

The canonical SMILES for lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide is C.CC(C)n1ccc(Br)n1.COC(=O)c1cc(-c2ccn(C(C)C)n2)c(C)cc1F.COC(=O)c1cc(B2OC(C)(C)C(C)(C)O2)c(C)cc1F.COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)Nc1cccc(-c2nnnn2C(C)C)n1.COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)Nc1cccc(-c2nnnn2C(C)C)n1.COc1cc(C)c(-c2ccn(C(C)C)n2)cc1C(=O)O.C[O-].Cc1cc(F)c(C(=O)O)cc1-c1ccn(C(C)C)n1.[Li+].[Na+].[OH-].

What is the InChIKey of lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide?

The InChIKey is BYCWWGMSHKELSI-UHFFFAOYSA-M. The full InChI is InChI=1S/2C24H28N8O2.C15H20BFO4.C15H17FN2O2.C15H18N2O3.C14H15FN2O2.C6H9BrN2.CH3O.CH4.Li.Na.H2O/c2*1-14(2)31-11-10-19(28-31)17-13-18(21(34-6)12-16(17)5)24(33)26-22-9-7-8-20(25-22)23-27-29-30-32(23)15(3)4;1-9-7-12(17)10(13(18)19-6)8-11(9)16-20-14(2,3)15(4,5)21-16;1-9(2)18-6-5-14(17-18)11-8-12(15(19)20-4)13(16)7-10(11)3;1-9(2)17-6-5-13(16-17)11-8-12(15(18)19)14(20-4)7-10(11)3;1-8(2)17-5-4-13(16-17)10-7-11(14(18)19)12(15)6-9(10)3;1-5(2)9-4-3-6(7)8-9;1-2;;;;/h2*7-15H,1-6H3,(H,25,26,33);7-8H,1-6H3;5-9H,1-4H3;5-9H,1-4H3,(H,18,19);4-8H,1-3H3,(H,18,19);3-5H,1-2H3;1H3;1H4;;;1H2/q;;;;;;;-1;;2*+1;/p-1.

What are the key properties of lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide?

lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide has a molecular weight of 2311.20 g/mol, XLogP of 16.34, 27 rotatable bonds, 4 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;sodium;3-bromo-1-propan-2-ylpyrazole;2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;methane;methanolate;2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoic acid;bis(2-methoxy-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)-N-[6-(1-propan-2-yltetrazol-5-yl)-2-pyridinyl]benzamide);methyl 2-fluoro-4-methyl-5-(1-propan-2-ylpyrazol-3-yl)benzoate;methyl 2-fluoro-4-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;hydroxide is sourced from PubChem (CID 164961817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).