5-bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C26H30BBrN4O2 — CID 161338747

About 5-bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

5-bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161338747) has the molecular formula C26H30BBrN4O2 and a molecular weight of 521.27 g/mol. Its IUPAC name is 5-bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 5-bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161338747
• Molecular Formula: C26H30BBrN4O2
• Molecular Weight: 521.27 g/mol
• Exact Mass: 520.16
• IUPAC Name: 5-bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cn1ncc(-c2ccccc2)c1B1OC(C)(C)C(C)(C)O1.Cn1ncc(-c2ccccc2)c1Br
• InChI: InChI=1S/C16H21BN2O2.C10H9BrN2/c1-15(2)16(3,4)21-17(20-15)14-13(11-18-19(14)5)12-9-7-6-8-10-12;1-13-10(11)9(7-12-13)8-5-3-2-4-6-8/h6-11H,1-5H3;2-7H,1H3
• InChIKey: VMJSENNHJJQYDV-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 54.10 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.27
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 5-bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161338747) is 5-bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 5-bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 5-bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cn1ncc(-c2ccccc2)c1B1OC(C)(C)C(C)(C)O1.Cn1ncc(-c2ccccc2)c1Br.

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

The InChIKey is VMJSENNHJJQYDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BN2O2.C10H9BrN2/c1-15(2)16(3,4)21-17(20-15)14-13(11-18-19(14)5)12-9-7-6-8-10-12;1-13-10(11)9(7-12-13)8-5-3-2-4-6-8/h6-11H,1-5H3;2-7H,1H3.

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

5-bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 521.27 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1-methyl-4-phenylpyrazole;1-methyl-4-phenyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161338747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).