3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate

C66H79BrF6N8O12 — CID 161182722

About 3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate

3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate (PubChem CID 161182722) has the molecular formula C66H79BrF6N8O12 and a molecular weight of 1370.29 g/mol. Its IUPAC name is 3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate.

Molecular Properties

• Compound Name: 3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate
• PubChem CID: 161182722
• Molecular Formula: C66H79BrF6N8O12
• Molecular Weight: 1370.29 g/mol
• Exact Mass: 1368.49
• IUPAC Name: 3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate
• SMILES: CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(O)ccc21)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc21)C(=O)OC(C)(C)C.FC(F)(F)c1cc(CBr)nn1-c1ccccc1
• InChI: InChI=1S/C33H39F3N4O6.C22H32N2O6.C11H8BrF3N2/c1-31(2,3)45-29(42)15-16-38(30(43)46-32(4,5)6)20-28(41)39-17-14-22-18-25(12-13-26(22)39)44-21-23-19-27(33(34,35)36)40(37-23)24-10-8-7-9-11-24;1-21(2,3)29-19(27)10-11-23(20(28)30-22(4,5)6)14-18(26)24-12-9-15-13-16(25)7-8-17(15)24;12-7-8-6-10(11(13,14)15)17(16-8)9-4-2-1-3-5-9/h7-13,18-19H,14-17,20-21H2,1-6H3;7-8,13,25H,9-12,14H2,1-6H3;1-6H,7H2
• InChIKey: USRILNXNBBLCBY-UHFFFAOYSA-N
• XLogP: 13.36
• TPSA: 217.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.29
LogP ≤ 5	13.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?

The IUPAC name of 3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate (CID 161182722) is 3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate.

What is the SMILES notation for 3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?

The canonical SMILES for 3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate is CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(O)ccc21)C(=O)OC(C)(C)C.CC(C)(C)OC(=O)CCN(CC(=O)N1CCc2cc(OCc3cc(C(F)(F)F)n(-c4ccccc4)n3)ccc21)C(=O)OC(C)(C)C.FC(F)(F)c1cc(CBr)nn1-c1ccccc1.

What is the InChIKey of 3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?

The InChIKey is USRILNXNBBLCBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39F3N4O6.C22H32N2O6.C11H8BrF3N2/c1-31(2,3)45-29(42)15-16-38(30(43)46-32(4,5)6)20-28(41)39-17-14-22-18-25(12-13-26(22)39)44-21-23-19-27(33(34,35)36)40(37-23)24-10-8-7-9-11-24;1-21(2,3)29-19(27)10-11-23(20(28)30-22(4,5)6)14-18(26)24-12-9-15-13-16(25)7-8-17(15)24;12-7-8-6-10(11(13,14)15)17(16-8)9-4-2-1-3-5-9/h7-13,18-19H,14-17,20-21H2,1-6H3;7-8,13,25H,9-12,14H2,1-6H3;1-6H,7H2.

What are the key properties of 3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate?

3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate has a molecular weight of 1370.29 g/mol, XLogP of 13.36, 16 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(bromomethyl)-1-phenyl-5-(trifluoromethyl)pyrazole;tert-butyl 3-[[2-(5-hydroxy-2,3-dihydroindol-1-yl)-2-oxoethyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate;tert-butyl 3-[(2-methylpropan-2-yl)oxycarbonyl-[2-oxo-2-[5-[[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]methoxy]-2,3-dihydroindol-1-yl]ethyl]amino]propanoate is sourced from PubChem (CID 161182722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).