3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C26H34BBrN6O2 — CID 159118213

About 3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 159118213) has the molecular formula C26H34BBrN6O2 and a molecular weight of 553.31 g/mol. Its IUPAC name is 3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 159118213
• Molecular Formula: C26H34BBrN6O2
• Molecular Weight: 553.31 g/mol
• Exact Mass: 552.20
• IUPAC Name: 3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cn1cc(-c2cccc(N)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cccc(Br)c1
• InChI: InChI=1S/C10H17BN2O2.C10H11N3.C6H6BrN/c1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-13-7-9(6-12-13)8-3-2-4-10(11)5-8;7-5-2-1-3-6(8)4-5/h6-7H,1-5H3;2-7H,11H2,1H3;1-4H,8H2
• InChIKey: KFISVBYJQHKTSR-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 106.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.31
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 159118213) is 3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2cccc(N)c2)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.Nc1cccc(Br)c1.

What is the InChIKey of 3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is KFISVBYJQHKTSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17BN2O2.C10H11N3.C6H6BrN/c1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;1-13-7-9(6-12-13)8-3-2-4-10(11)5-8;7-5-2-1-3-6(8)4-5/h6-7H,1-5H3;2-7H,11H2,1H3;1-4H,8H2.

What are the key properties of 3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 553.31 g/mol, XLogP of 4.42, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromoaniline;3-(1-methylpyrazol-4-yl)aniline;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 159118213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).