4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C28H34BBr2F3N10O2 — CID 161054323

About 4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161054323) has the molecular formula C28H34BBr2F3N10O2 and a molecular weight of 770.26 g/mol. Its IUPAC name is 4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161054323
• Molecular Formula: C28H34BBr2F3N10O2
• Molecular Weight: 770.26 g/mol
• Exact Mass: 768.13
• IUPAC Name: 4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cn1cc(-c2cccc(N)n2)c(F)n1.Cn1cc(B2OC(C)(C)C(C)(C)O2)c(F)n1.Cn1cc(Br)c(F)n1.Nc1cccc(Br)n1
• InChI: InChI=1S/C10H16BFN2O2.C9H9FN4.C5H5BrN2.C4H4BrFN2/c1-9(2)10(3,4)16-11(15-9)7-6-14(5)13-8(7)12;1-14-5-6(9(10)13-14)7-3-2-4-8(11)12-7;6-4-2-1-3-5(7)8-4;1-8-2-3(5)4(6)7-8/h6H,1-5H3;2-5H,1H3,(H2,11,12);1-3H,(H2,7,8);2H,1H3
• InChIKey: UCNUKJIHGYZKDE-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 149.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	770.26
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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 4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161054323) is 4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2cccc(N)n2)c(F)n1.Cn1cc(B2OC(C)(C)C(C)(C)O2)c(F)n1.Cn1cc(Br)c(F)n1.Nc1cccc(Br)n1.

What is the InChIKey of 4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is UCNUKJIHGYZKDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BFN2O2.C9H9FN4.C5H5BrN2.C4H4BrFN2/c1-9(2)10(3,4)16-11(15-9)7-6-14(5)13-8(7)12;1-14-5-6(9(10)13-14)7-3-2-4-8(11)12-7;6-4-2-1-3-5(7)8-4;1-8-2-3(5)4(6)7-8/h6H,1-5H3;2-5H,1H3,(H2,11,12);1-3H,(H2,7,8);2H,1H3.

What are the key properties of 4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 770.26 g/mol, XLogP of 4.81, 2 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-3-fluoro-1-methylpyrazole;6-bromopyridin-2-amine;6-(3-fluoro-1-methylpyrazol-4-yl)pyridin-2-amine;3-fluoro-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161054323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).