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

C48H48BBrF6N10O4 — CID 167569064

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

1-(5-bromo-1H-indol-3-yl)-3-(2,2,2-trifluoroethyl)urea;1-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,2,2-trifluoroethyl)urea;1-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 167569064) has the molecular formula C48H48BBrF6N10O4 and a molecular weight of 1033.68 g/mol. Its IUPAC name is 1-(5-bromo-1H-indol-3-yl)-3-(2,2,2-trifluoroethyl)urea;1-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,2,2-trifluoroethyl)urea;1-(4-methylphenyl)-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-(2,2,2-trifluoroethyl)urea;1-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,2,2-trifluoroethyl)urea;1-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 167569064
• Molecular Formula: C48H48BBrF6N10O4
• Molecular Weight: 1033.68 g/mol
• Exact Mass: 1032.30
• IUPAC Name: 1-(5-bromo-1H-indol-3-yl)-3-(2,2,2-trifluoroethyl)urea;1-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,2,2-trifluoroethyl)urea;1-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: Cc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)NCC(F)(F)F)c4c3)cn2)cc1.Cc1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1.O=C(NCC(F)(F)F)Nc1c[nH]c2ccc(Br)cc12
• InChI: InChI=1S/C21H18F3N5O.C16H21BN2O2.C11H9BrF3N3O/c1-13-2-5-16(6-3-13)29-11-15(9-27-29)14-4-7-18-17(8-14)19(10-25-18)28-20(30)26-12-21(22,23)24;1-12-6-8-14(9-7-12)19-11-13(10-18-19)17-20-15(2,3)16(4,5)21-17;12-6-1-2-8-7(3-6)9(4-16-8)18-10(19)17-5-11(13,14)15/h2-11,25H,12H2,1H3,(H2,26,28,30);6-11H,1-5H3;1-4,16H,5H2,(H2,17,18,19)
• InChIKey: FQVTYHVGFXUYPC-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 167.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1033.68
LogP ≤ 5	11.11
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-(2,2,2-trifluoroethyl)urea;1-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,2,2-trifluoroethyl)urea;1-(4-methylphenyl)-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-(2,2,2-trifluoroethyl)urea;1-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,2,2-trifluoroethyl)urea;1-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 167569064) is 1-(5-bromo-1H-indol-3-yl)-3-(2,2,2-trifluoroethyl)urea;1-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,2,2-trifluoroethyl)urea;1-(4-methylphenyl)-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-(2,2,2-trifluoroethyl)urea;1-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,2,2-trifluoroethyl)urea;1-(4-methylphenyl)-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-(2,2,2-trifluoroethyl)urea;1-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,2,2-trifluoroethyl)urea;1-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1ccc(-n2cc(-c3ccc4[nH]cc(NC(=O)NCC(F)(F)F)c4c3)cn2)cc1.Cc1ccc(-n2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1.O=C(NCC(F)(F)F)Nc1c[nH]c2ccc(Br)cc12.

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

The InChIKey is FQVTYHVGFXUYPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O.C16H21BN2O2.C11H9BrF3N3O/c1-13-2-5-16(6-3-13)29-11-15(9-27-29)14-4-7-18-17(8-14)19(10-25-18)28-20(30)26-12-21(22,23)24;1-12-6-8-14(9-7-12)19-11-13(10-18-19)17-20-15(2,3)16(4,5)21-17;12-6-1-2-8-7(3-6)9(4-16-8)18-10(19)17-5-11(13,14)15/h2-11,25H,12H2,1H3,(H2,26,28,30);6-11H,1-5H3;1-4,16H,5H2,(H2,17,18,19).

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

1-(5-bromo-1H-indol-3-yl)-3-(2,2,2-trifluoroethyl)urea;1-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,2,2-trifluoroethyl)urea;1-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1033.68 g/mol, XLogP of 11.11, 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-(2,2,2-trifluoroethyl)urea;1-[5-[1-(4-methylphenyl)pyrazol-4-yl]-1H-indol-3-yl]-3-(2,2,2-trifluoroethyl)urea;1-(4-methylphenyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 167569064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).