5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C38H52B3BrF2N4O6 — CID 158153206

About 5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158153206) has the molecular formula C38H52B3BrF2N4O6 and a molecular weight of 811.19 g/mol. Its IUPAC name is 5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-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: 5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158153206
• Molecular Formula: C38H52B3BrF2N4O6
• Molecular Weight: 811.19 g/mol
• Exact Mass: 810.33
• IUPAC Name: 5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-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.Cc1cn[nH]c1-c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1.Cc1cn[nH]c1-c1cc(F)cc(Br)c1
• InChI: InChI=1S/C16H20BFN2O2.C12H24B2O4.C10H8BrFN2/c1-10-9-19-20-14(10)11-6-12(8-13(18)7-11)17-21-15(2,3)16(4,5)22-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-5-13-14-10(6)7-2-8(11)4-9(12)3-7/h6-9H,1-5H3,(H,19,20);1-8H3;2-5H,1H3,(H,13,14)
• InChIKey: FVJGLAAPONAEEJ-UHFFFAOYSA-N
• XLogP: 8.36
• TPSA: 112.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	811.19
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-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 5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158153206) is 5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-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 5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-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 5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-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.Cc1cn[nH]c1-c1cc(F)cc(B2OC(C)(C)C(C)(C)O2)c1.Cc1cn[nH]c1-c1cc(F)cc(Br)c1.

What is the InChIKey of 5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-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 FVJGLAAPONAEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BFN2O2.C12H24B2O4.C10H8BrFN2/c1-10-9-19-20-14(10)11-6-12(8-13(18)7-11)17-21-15(2,3)16(4,5)22-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-5-13-14-10(6)7-2-8(11)4-9(12)3-7/h6-9H,1-5H3,(H,19,20);1-8H3;2-5H,1H3,(H,13,14).

What are the key properties of 5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-pyrazole;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-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 811.19 g/mol, XLogP of 8.36, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3-bromo-5-fluorophenyl)-4-methyl-1H-pyrazole;5-[3-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-methyl-1H-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 158153206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).