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

C59H74B3BrN8O6 — CID 159036291

About 4-(4-bromophenyl)-1H-pyrazole;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 159036291) has the molecular formula C59H74B3BrN8O6 and a molecular weight of 1103.63 g/mol. Its IUPAC name is 4-(4-bromophenyl)-1H-pyrazole;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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: 159036291
• Molecular Formula: C59H74B3BrN8O6
• Molecular Weight: 1103.63 g/mol
• Exact Mass: 1102.52
• IUPAC Name: 4-(4-bromophenyl)-1H-pyrazole;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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.CCn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1
• InChI: InChI=1S/C18H25BN2O2.C17H23BN2O2.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;1-6-20-12-14(11-19-20)13-7-9-15(10-8-13)18-21-16(2,3)17(4,5)22-18;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;7-12H,6H2,1-5H3;5-10H,1-4H3,(H,17,18);1-6H,(H,11,12)
• InChIKey: JVMNXZLPDLIGQV-UHFFFAOYSA-N
• XLogP: 11.51
• TPSA: 148.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1103.63
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

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-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 159036291) is 4-(4-bromophenyl)-1H-pyrazole;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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.CCn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cn1.

What is the InChIKey of 4-(4-bromophenyl)-1H-pyrazole;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 JVMNXZLPDLIGQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BN2O2.C17H23BN2O2.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;1-6-20-12-14(11-19-20)13-7-9-15(10-8-13)18-21-16(2,3)17(4,5)22-18;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;7-12H,6H2,1-5H3;5-10H,1-4H3,(H,17,18);1-6H,(H,11,12).

What are the key properties of 4-(4-bromophenyl)-1H-pyrazole;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 1103.63 g/mol, XLogP of 11.51, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-1H-pyrazole;1-ethyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]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 159036291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).