2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C45H49B2Br2N9O5 — CID 164995370

About 2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 164995370) has the molecular formula C45H49B2Br2N9O5 and a molecular weight of 977.38 g/mol. Its IUPAC name is 2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 164995370
• Molecular Formula: C45H49B2Br2N9O5
• Molecular Weight: 977.38 g/mol
• Exact Mass: 975.24
• IUPAC Name: 2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cn1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2C#N)cn1.Cn1cc(-c2cccc(Br)c2C#N)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.N#Cc1c(O)cccc1Br
• InChI: InChI=1S/C17H20BN3O2.C11H8BrN3.C10H17BN2O2.C7H4BrNO/c1-16(2)17(3,4)23-18(22-16)15-8-6-7-13(14(15)9-19)12-10-20-21(5)11-12;1-15-7-8(6-14-15)9-3-2-4-11(12)10(9)5-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-6-2-1-3-7(10)5(6)4-9/h6-8,10-11H,1-5H3;2-4,6-7H,1H3;6-7H,1-5H3;1-3,10H
• InChIKey: HMCOWKRJXBFWBY-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 181.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	977.38
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 164995370) is 2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2C#N)cn1.Cn1cc(-c2cccc(Br)c2C#N)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.N#Cc1c(O)cccc1Br.

What is the InChIKey of 2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is HMCOWKRJXBFWBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BN3O2.C11H8BrN3.C10H17BN2O2.C7H4BrNO/c1-16(2)17(3,4)23-18(22-16)15-8-6-7-13(14(15)9-19)12-10-20-21(5)11-12;1-15-7-8(6-14-15)9-3-2-4-11(12)10(9)5-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-6-2-1-3-7(10)5(6)4-9/h6-8,10-11H,1-5H3;2-4,6-7H,1H3;6-7H,1-5H3;1-3,10H.

What are the key properties of 2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 977.38 g/mol, XLogP of 7.72, 4 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-6-hydroxybenzonitrile;2-bromo-6-(1-methylpyrazol-4-yl)benzonitrile;2-(1-methylpyrazol-4-yl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 164995370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).