2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C83H104B3Br2Cl4N9O12 — CID 160664172

About 2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 160664172) has the molecular formula C83H104B3Br2Cl4N9O12 and a molecular weight of 1753.85 g/mol. Its IUPAC name is 2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 160664172
• Molecular Formula: C83H104B3Br2Cl4N9O12
• Molecular Weight: 1753.85 g/mol
• Exact Mass: 1749.52
• IUPAC Name: 2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cc(C(C)C)n2nc(C)c(-c3c(C)cccc3Cl)c2n1.CCOC(=O)c1cc(C(C)C)n2nc(C)c(Br)c2n1.Cc1cccc(Cl)c1-c1c(C)nn2c(C(C)C)cc(C(=O)O)nc12.Cc1cccc(Cl)c1B1OC(C)(C)C(C)(C)O1.Cc1cccc(Cl)c1Br
• InChI: InChI=1S/C20H22ClN3O2.C18H18ClN3O2.C13H18BClO2.C13H16BrN3O2.C12H24B2O4.C7H6BrCl/c1-6-26-20(25)15-10-16(11(2)3)24-19(22-15)18(13(5)23-24)17-12(4)8-7-9-14(17)21;1-9(2)14-8-13(18(23)24)20-17-16(11(4)21-22(14)17)15-10(3)6-5-7-12(15)19;1-9-7-6-8-10(15)11(9)14-16-12(2,3)13(4,5)17-14;1-5-19-13(18)9-6-10(7(2)3)17-12(15-9)11(14)8(4)16-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-3-2-4-6(9)7(5)8/h7-11H,6H2,1-5H3;5-9H,1-4H3,(H,23,24);6-8H,1-5H3;6-7H,5H2,1-4H3;1-8H3;2-4H,1H3
• InChIKey: RMBLLDPOWVGBHA-UHFFFAOYSA-N
• XLogP: 21.16
• TPSA: 235.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1753.85
LogP ≤ 5	21.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 160664172) is 2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCOC(=O)c1cc(C(C)C)n2nc(C)c(-c3c(C)cccc3Cl)c2n1.CCOC(=O)c1cc(C(C)C)n2nc(C)c(Br)c2n1.Cc1cccc(Cl)c1-c1c(C)nn2c(C(C)C)cc(C(=O)O)nc12.Cc1cccc(Cl)c1B1OC(C)(C)C(C)(C)O1.Cc1cccc(Cl)c1Br.

What is the InChIKey of 2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is RMBLLDPOWVGBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O2.C18H18ClN3O2.C13H18BClO2.C13H16BrN3O2.C12H24B2O4.C7H6BrCl/c1-6-26-20(25)15-10-16(11(2)3)24-19(22-15)18(13(5)23-24)17-12(4)8-7-9-14(17)21;1-9(2)14-8-13(18(23)24)20-17-16(11(4)21-22(14)17)15-10(3)6-5-7-12(15)19;1-9-7-6-8-10(15)11(9)14-16-12(2,3)13(4,5)17-14;1-5-19-13(18)9-6-10(7(2)3)17-12(15-9)11(14)8(4)16-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-3-2-4-6(9)7(5)8/h7-11H,6H2,1-5H3;5-9H,1-4H3,(H,23,24);6-8H,1-5H3;6-7H,5H2,1-4H3;1-8H3;2-4H,1H3.

What are the key properties of 2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1753.85 g/mol, XLogP of 21.16, 12 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-chloro-3-methylbenzene;3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylic acid;2-(2-chloro-6-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;ethyl 3-bromo-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;ethyl 3-(2-chloro-6-methylphenyl)-2-methyl-7-propan-2-ylpyrazolo[1,5-a]pyrimidine-5-carboxylate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 160664172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).