5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C54H64B2Br2N8O6 — CID 160588934

About 5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 160588934) has the molecular formula C54H64B2Br2N8O6 and a molecular weight of 1102.59 g/mol. Its IUPAC name is 5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 160588934
• Molecular Formula: C54H64B2Br2N8O6
• Molecular Weight: 1102.59 g/mol
• Exact Mass: 1100.35
• IUPAC Name: 5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: BrCc1ccccc1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C.Cn1cc(-c2cnn(Cc3ccccc3)c2)ccc1=O.Cn1cc(Br)ccc1=O
• InChI: InChI=1S/C16H21BN2O2.C16H15N3O.C9H15BN2O2.C7H7Br.C6H6BrNO/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13;1-18-11-14(7-8-16(18)20)15-9-17-19(12-15)10-13-5-3-2-4-6-13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;8-6-7-4-2-1-3-5-7;1-8-4-5(7)2-3-6(8)9/h5-10,12H,11H2,1-4H3;2-9,11-12H,10H2,1H3;5-6H,1-4H3,(H,11,12);1-5H,6H2;2-4H,1H3
• InChIKey: RCTHBJBDWOJDQC-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 145.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1102.59
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 160588934) is 5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for 5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for 5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is BrCc1ccccc1.CC1(C)OB(c2cn[nH]c2)OC1(C)C.CC1(C)OB(c2cnn(Cc3ccccc3)c2)OC1(C)C.Cn1cc(-c2cnn(Cc3ccccc3)c2)ccc1=O.Cn1cc(Br)ccc1=O.

What is the InChIKey of 5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is RCTHBJBDWOJDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O2.C16H15N3O.C9H15BN2O2.C7H7Br.C6H6BrNO/c1-15(2)16(3,4)21-17(20-15)14-10-18-19(12-14)11-13-8-6-5-7-9-13;1-18-11-14(7-8-16(18)20)15-9-17-19(12-15)10-13-5-3-2-4-6-13;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;8-6-7-4-2-1-3-5-7;1-8-4-5(7)2-3-6(8)9/h5-10,12H,11H2,1-4H3;2-9,11-12H,10H2,1H3;5-6H,1-4H3,(H,11,12);1-5H,6H2;2-4H,1H3.

What are the key properties of 5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 1102.59 g/mol, XLogP of 8.97, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(1-benzylpyrazol-4-yl)-1-methylpyridin-2-one;1-benzyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;bromomethylbenzene;5-bromo-1-methylpyridin-2-one;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 160588934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).