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

C42H51B2BrN6O4 — CID 160673561

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

4-(4-bromophenyl)-1H-pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole (PubChem CID 160673561) has the molecular formula C42H51B2BrN6O4 and a molecular weight of 805.44 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1H-pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-1H-pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
• PubChem CID: 160673561
• Molecular Formula: C42H51B2BrN6O4
• Molecular Weight: 805.44 g/mol
• Exact Mass: 804.33
• IUPAC Name: 4-(4-bromophenyl)-1H-pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
• SMILES: Brc1ccc(-c2cn[nH]c2)cc1.CC(C)n1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1.CC1(C)OB(c2ccc(-c3cn[nH]c3)cc2)OC1(C)C
• InChI: InChI=1S/C18H25BN2O2.C15H19BN2O2.C9H7BrN2/c1-13(2)21-12-15(11-20-21)14-7-9-16(10-8-14)19-22-17(3,4)18(5,6)23-19;1-14(2)15(3,4)20-16(19-14)13-7-5-11(6-8-13)12-9-17-18-10-12;10-9-3-1-7(2-4-9)8-5-11-12-6-8/h7-13H,1-6H3;5-10H,1-4H3,(H,17,18);1-6H,(H,11,12)
• InChIKey: RNFYGHPPPCZEJT-UHFFFAOYSA-N
• XLogP: 8.65
• TPSA: 112.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.44
LogP ≤ 5	8.65
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 4-(4-bromophenyl)-1H-pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole?

The IUPAC name of 4-(4-bromophenyl)-1H-pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole (CID 160673561) is 4-(4-bromophenyl)-1H-pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole.

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

The canonical SMILES for 4-(4-bromophenyl)-1H-pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole is Brc1ccc(-c2cn[nH]c2)cc1.CC(C)n1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1.CC1(C)OB(c2ccc(-c3cn[nH]c3)cc2)OC1(C)C.

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

The InChIKey is RNFYGHPPPCZEJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2.C15H19BN2O2.C9H7BrN2/c1-13(2)21-12-15(11-20-21)14-7-9-16(10-8-14)19-22-17(3,4)18(5,6)23-19;1-14(2)15(3,4)20-16(19-14)13-7-5-11(6-8-13)12-9-17-18-10-12;10-9-3-1-7(2-4-9)8-5-11-12-6-8/h7-13H,1-6H3;5-10H,1-4H3,(H,17,18);1-6H,(H,11,12).

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

4-(4-bromophenyl)-1H-pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole has a molecular weight of 805.44 g/mol, XLogP of 8.65, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-1H-pyrazole;1-propan-2-yl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole;4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole is sourced from PubChem (CID 160673561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).