tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C95H116BBrClN13O15 — CID 160540370

About tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate

tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 160540370) has the molecular formula C95H116BBrClN13O15 and a molecular weight of 1806.22 g/mol. Its IUPAC name is tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• PubChem CID: 160540370
• Molecular Formula: C95H116BBrClN13O15
• Molecular Weight: 1806.22 g/mol
• Exact Mass: 1803.77
• IUPAC Name: tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate
• SMILES: CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.CCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(-c3c[nH]c4c(C)cc(C)cc34)nc12.Cc1cc(C)c2c(c1)C(=O)C(=O)N2.Cc1cc(C)c2c(c1)CCN2.Cc1cc(C)c2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2C(=O)OC(C)(C)C.Cc1cc(C)c2c(c1)c(Br)cn2C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H29N5O4.C21H30BNO4.C15H18BrNO2.C14H17ClN4O3.C10H9NO2.C10H13N/c1-8-33-23(31)18-13-27-30-20(29(7)24(32)34-25(4,5)6)11-19(28-22(18)30)17-12-26-21-15(3)9-14(2)10-16(17)21;1-13-10-14(2)17-15(11-13)16(12-23(17)18(24)25-19(3,4)5)22-26-20(6,7)21(8,9)27-22;1-9-6-10(2)13-11(7-9)12(16)8-17(13)14(18)19-15(3,4)5;1-8(20)9-7-16-19-11(6-10(15)17-12(9)19)18(5)13(21)22-14(2,3)4;1-5-3-6(2)8-7(4-5)9(12)10(13)11-8;1-7-5-8(2)10-9(6-7)3-4-11-10/h9-13,26H,8H2,1-7H3;10-12H,1-9H3;6-8H,1-5H3;6-7H,1-5H3;3-4H,1-2H3,(H,11,12,13);5-6,11H,3-4H2,1-2H3
• InChIKey: QWRZIMVXEUSMLH-UHFFFAOYSA-N
• XLogP: 20.85
• TPSA: 317.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 7
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1806.22
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The IUPAC name of tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 160540370) is tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

What is the SMILES notation for tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The canonical SMILES for tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(Cl)nc12.CCOC(=O)c1cnn2c(N(C)C(=O)OC(C)(C)C)cc(-c3c[nH]c4c(C)cc(C)cc34)nc12.Cc1cc(C)c2c(c1)C(=O)C(=O)N2.Cc1cc(C)c2c(c1)CCN2.Cc1cc(C)c2c(c1)c(B1OC(C)(C)C(C)(C)O1)cn2C(=O)OC(C)(C)C.Cc1cc(C)c2c(c1)c(Br)cn2C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

The InChIKey is QWRZIMVXEUSMLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4.C21H30BNO4.C15H18BrNO2.C14H17ClN4O3.C10H9NO2.C10H13N/c1-8-33-23(31)18-13-27-30-20(29(7)24(32)34-25(4,5)6)11-19(28-22(18)30)17-12-26-21-15(3)9-14(2)10-16(17)21;1-13-10-14(2)17-15(11-13)16(12-23(17)18(24)25-19(3,4)5)22-26-20(6,7)21(8,9)27-22;1-9-6-10(2)13-11(7-9)12(16)8-17(13)14(18)19-15(3,4)5;1-8(20)9-7-16-19-11(6-10(15)17-12(9)19)18(5)13(21)22-14(2,3)4;1-5-3-6(2)8-7(4-5)9(12)10(13)11-8;1-7-5-8(2)10-9(6-7)3-4-11-10/h9-13,26H,8H2,1-7H3;10-12H,1-9H3;6-8H,1-5H3;6-7H,1-5H3;3-4H,1-2H3,(H,11,12,13);5-6,11H,3-4H2,1-2H3.

What are the key properties of tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate?

tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 1806.22 g/mol, XLogP of 20.85, 7 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-(3-acetyl-5-chloropyrazolo[1,5-a]pyrimidin-7-yl)-N-methylcarbamate;tert-butyl 3-bromo-5,7-dimethylindole-1-carboxylate;tert-butyl 5,7-dimethyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-1-carboxylate;5,7-dimethyl-2,3-dihydro-1H-indole;5,7-dimethyl-1H-indole-2,3-dione;ethyl 5-(5,7-dimethyl-1H-indol-3-yl)-7-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 160540370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).