2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C93H117B2Br3N16O4 — CID 158306948

About 2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 158306948) has the molecular formula C93H117B2Br3N16O4 and a molecular weight of 1784.40 g/mol. Its IUPAC name is 2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 158306948
• Molecular Formula: C93H117B2Br3N16O4
• Molecular Weight: 1784.40 g/mol
• Exact Mass: 1780.72
• IUPAC Name: 2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: Brc1cccc(Br)n1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCc1ccccc1.CCc1ccccc1.CCc1ccccc1.CCc1ccccc1.CCc1ccccc1.CNc1cccc(-c2cnn(C)c2)n1.CNc1cccc(-c2cnn(C)c2)n1.Cn1cc(-c2cccc(Br)n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C10H17BN2O2.2C10H12N4.C9H15BN2O2.C9H8BrN3.5C8H10.C5H3Br2N/c1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;2*1-11-10-5-3-4-9(13-10)8-6-12-14(2)7-8;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-13-6-7(5-11-13)8-3-2-4-9(10)12-8;5*1-2-8-6-4-3-5-7-8;6-4-2-1-3-5(7)8-4/h6-7H,1-5H3;2*3-7H,1-2H3,(H,11,13);5-6H,1-4H3,(H,11,12);2-6H,1H3;5*3-7H,2H2,1H3;1-3H
• InChIKey: GNESPXVONWYKSJ-UHFFFAOYSA-N
• XLogP: 20.57
• TPSA: 212.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1784.40
LogP ≤ 5	20.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 158306948) is 2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for 2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for 2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is Brc1cccc(Br)n1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCc1ccccc1.CCc1ccccc1.CCc1ccccc1.CCc1ccccc1.CCc1ccccc1.CNc1cccc(-c2cnn(C)c2)n1.CNc1cccc(-c2cnn(C)c2)n1.Cn1cc(-c2cccc(Br)n2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is GNESPXVONWYKSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O2.2C10H12N4.C9H15BN2O2.C9H8BrN3.5C8H10.C5H3Br2N/c1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;2*1-11-10-5-3-4-9(13-10)8-6-12-14(2)7-8;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-13-6-7(5-11-13)8-3-2-4-9(10)12-8;5*1-2-8-6-4-3-5-7-8;6-4-2-1-3-5(7)8-4/h6-7H,1-5H3;2*3-7H,1-2H3,(H,11,13);5-6H,1-4H3,(H,11,12);2-6H,1H3;5*3-7H,2H2,1H3;1-3H.

What are the key properties of 2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1784.40 g/mol, XLogP of 20.57, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-(1-methylpyrazol-4-yl)pyridine;2,6-dibromopyridine;ethylbenzene;bis(N-methyl-6-(1-methylpyrazol-4-yl)pyridin-2-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 158306948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).