4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol

C45H57BBr2N6O5 — CID 162259130

About 4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol

4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol (PubChem CID 162259130) has the molecular formula C45H57BBr2N6O5 and a molecular weight of 932.61 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol
• PubChem CID: 162259130
• Molecular Formula: C45H57BBr2N6O5
• Molecular Weight: 932.61 g/mol
• Exact Mass: 930.29
• IUPAC Name: 4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol
• SMILES: Brc1ccc(-c2cn[nH]c2)cc1.CC(C)(O)Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1.CC(C)(O)Cn1cc(-c2ccc(Br)cc2)cn1.CC1(C)CO1
• InChI: InChI=1S/C19H27BN2O3.C13H15BrN2O.C9H7BrN2.C4H8O/c1-17(2,23)13-22-12-15(11-21-22)14-7-9-16(10-8-14)20-24-18(3,4)19(5,6)25-20;1-13(2,17)9-16-8-11(7-15-16)10-3-5-12(14)6-4-10;10-9-3-1-7(2-4-9)8-5-11-12-6-8;1-4(2)3-5-4/h7-12,23H,13H2,1-6H3;3-8,17H,9H2,1-2H3;1-6H,(H,11,12);3H2,1-2H3
• InChIKey: ZYZNQXPCDPMZLX-UHFFFAOYSA-N
• XLogP: 9.34
• TPSA: 135.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	932.61
LogP ≤ 5	9.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol?

The IUPAC name of 4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol (CID 162259130) is 4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol.

What is the SMILES notation for 4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol?

The canonical SMILES for 4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol is Brc1ccc(-c2cn[nH]c2)cc1.CC(C)(O)Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1.CC(C)(O)Cn1cc(-c2ccc(Br)cc2)cn1.CC1(C)CO1.

What is the InChIKey of 4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol?

The InChIKey is ZYZNQXPCDPMZLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27BN2O3.C13H15BrN2O.C9H7BrN2.C4H8O/c1-17(2,23)13-22-12-15(11-21-22)14-7-9-16(10-8-14)20-24-18(3,4)19(5,6)25-20;1-13(2,17)9-16-8-11(7-15-16)10-3-5-12(14)6-4-10;10-9-3-1-7(2-4-9)8-5-11-12-6-8;1-4(2)3-5-4/h7-12,23H,13H2,1-6H3;3-8,17H,9H2,1-2H3;1-6H,(H,11,12);3H2,1-2H3.

What are the key properties of 4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol?

4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol has a molecular weight of 932.61 g/mol, XLogP of 9.34, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-1H-pyrazole;1-[4-(4-bromophenyl)pyrazol-1-yl]-2-methylpropan-2-ol;2,2-dimethyloxirane;2-methyl-1-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-ol is sourced from PubChem (CID 162259130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).