1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C40H58B3BrN4O6 — CID 161179045

About 1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161179045) has the molecular formula C40H58B3BrN4O6 and a molecular weight of 803.27 g/mol. Its IUPAC name is 1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;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: 1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 161179045
• Molecular Formula: C40H58B3BrN4O6
• Molecular Weight: 803.27 g/mol
• Exact Mass: 802.38
• IUPAC Name: 1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;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.Cc1nn(Cc2ccccc2)cc1B1OC(C)(C)C(C)(C)O1.Cc1nn(Cc2ccccc2)cc1Br
• InChI: InChI=1S/C17H23BN2O2.C12H24B2O4.C11H11BrN2/c1-13-15(18-21-16(2,3)17(4,5)22-18)12-20(19-13)11-14-9-7-6-8-10-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9-11(12)8-14(13-9)7-10-5-3-2-4-6-10/h6-10,12H,11H2,1-5H3;1-8H3;2-6,8H,7H2,1H3
• InChIKey: USEVERWZCMYVER-UHFFFAOYSA-N
• XLogP: 7.79
• TPSA: 91.02 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.27
LogP ≤ 5	7.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;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 1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161179045) is 1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;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 1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;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 1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;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.Cc1nn(Cc2ccccc2)cc1B1OC(C)(C)C(C)(C)O1.Cc1nn(Cc2ccccc2)cc1Br.

What is the InChIKey of 1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is USEVERWZCMYVER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O2.C12H24B2O4.C11H11BrN2/c1-13-15(18-21-16(2,3)17(4,5)22-18)12-20(19-13)11-14-9-7-6-8-10-14;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-9-11(12)8-14(13-9)7-10-5-3-2-4-6-10/h6-10,12H,11H2,1-5H3;1-8H3;2-6,8H,7H2,1H3.

What are the key properties of 1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;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 803.27 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-bromo-3-methylpyrazole;1-benzyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;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 161179045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).