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

C44H53B2BrN6O6 — CID 158356585

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

4-(3-bromophenyl)-1H-pyrazole;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole-1-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole (PubChem CID 158356585) has the molecular formula C44H53B2BrN6O6 and a molecular weight of 863.47 g/mol. Its IUPAC name is 4-(3-bromophenyl)-1H-pyrazole;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole-1-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole.

Molecular Properties

• Compound Name: 4-(3-bromophenyl)-1H-pyrazole;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole-1-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
• PubChem CID: 158356585
• Molecular Formula: C44H53B2BrN6O6
• Molecular Weight: 863.47 g/mol
• Exact Mass: 862.34
• IUPAC Name: 4-(3-bromophenyl)-1H-pyrazole;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole-1-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole
• SMILES: Brc1cccc(-c2cn[nH]c2)c1.CC(C)(C)OC(=O)n1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cn1.CC1(C)OB(c2cccc(-c3cn[nH]c3)c2)OC1(C)C
• InChI: InChI=1S/C20H27BN2O4.C15H19BN2O2.C9H7BrN2/c1-18(2,3)25-17(24)23-13-15(12-22-23)14-9-8-10-16(11-14)21-26-19(4,5)20(6,7)27-21;1-14(2)15(3,4)20-16(19-14)13-7-5-6-11(8-13)12-9-17-18-10-12;10-9-3-1-2-7(4-9)8-5-11-12-6-8/h8-13H,1-7H3;5-10H,1-4H3,(H,17,18);1-6H,(H,11,12)
• InChIKey: GSYKNIUUYDJHRN-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 138.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.47
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-1H-pyrazole;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole-1-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole?

The IUPAC name of 4-(3-bromophenyl)-1H-pyrazole;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole-1-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole (CID 158356585) is 4-(3-bromophenyl)-1H-pyrazole;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole-1-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole.

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

The canonical SMILES for 4-(3-bromophenyl)-1H-pyrazole;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole-1-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole is Brc1cccc(-c2cn[nH]c2)c1.CC(C)(C)OC(=O)n1cc(-c2cccc(B3OC(C)(C)C(C)(C)O3)c2)cn1.CC1(C)OB(c2cccc(-c3cn[nH]c3)c2)OC1(C)C.

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

The InChIKey is GSYKNIUUYDJHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BN2O4.C15H19BN2O2.C9H7BrN2/c1-18(2,3)25-17(24)23-13-15(12-22-23)14-9-8-10-16(11-14)21-26-19(4,5)20(6,7)27-21;1-14(2)15(3,4)20-16(19-14)13-7-5-6-11(8-13)12-9-17-18-10-12;10-9-3-1-2-7(4-9)8-5-11-12-6-8/h8-13H,1-7H3;5-10H,1-4H3,(H,17,18);1-6H,(H,11,12).

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

4-(3-bromophenyl)-1H-pyrazole;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole-1-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole has a molecular weight of 863.47 g/mol, XLogP of 8.85, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-bromophenyl)-1H-pyrazole;tert-butyl 4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazole-1-carboxylate;4-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1H-pyrazole is sourced from PubChem (CID 158356585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).