1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C48H54BBrN10O4 — CID 167644208

About 1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 167644208) has the molecular formula C48H54BBrN10O4 and a molecular weight of 925.74 g/mol. Its IUPAC name is 1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: 1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 167644208
• Molecular Formula: C48H54BBrN10O4
• Molecular Weight: 925.74 g/mol
• Exact Mass: 924.36
• IUPAC Name: 1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)NC)c4c3)cn2)cc1.CCc1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1.CNC(=O)Nc1c[nH]c2ccc(Br)cc12
• InChI: InChI=1S/C21H21N5O.C17H23BN2O2.C10H10BrN3O/c1-3-14-4-7-17(8-5-14)26-13-16(11-24-26)15-6-9-19-18(10-15)20(12-23-19)25-21(27)22-2;1-6-13-7-9-15(10-8-13)20-12-14(11-19-20)18-21-16(2,3)17(4,5)22-18;1-12-10(15)14-9-5-13-8-3-2-6(11)4-7(8)9/h4-13,23H,3H2,1-2H3,(H2,22,25,27);7-12H,6H2,1-5H3;2-5,13H,1H3,(H2,12,14,15)
• InChIKey: PPNOIVSFAKHQCK-UHFFFAOYSA-N
• XLogP: 9.75
• TPSA: 167.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.74
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	6
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 1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of 1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 167644208) is 1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for 1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for 1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CCc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)NC)c4c3)cn2)cc1.CCc1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1.CNC(=O)Nc1c[nH]c2ccc(Br)cc12.

What is the InChIKey of 1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is PPNOIVSFAKHQCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O.C17H23BN2O2.C10H10BrN3O/c1-3-14-4-7-17(8-5-14)26-13-16(11-24-26)15-6-9-19-18(10-15)20(12-23-19)25-21(27)22-2;1-6-13-7-9-15(10-8-13)20-12-14(11-19-20)18-21-16(2,3)17(4,5)22-18;1-12-10(15)14-9-5-13-8-3-2-6(11)4-7(8)9/h4-13,23H,3H2,1-2H3,(H2,22,25,27);7-12H,6H2,1-5H3;2-5,13H,1H3,(H2,12,14,15).

What are the key properties of 1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 925.74 g/mol, XLogP of 9.75, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-1H-indol-3-yl)-3-methylurea;1-[5-[1-(4-ethylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-methylurea;1-(4-ethylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 167644208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).