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-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 — IUPAC name, SMILES, InChIKey & properties

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-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 Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

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-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-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 159095251) has the molecular formula C95H114BBrClN13O15 and a molecular weight of 1804.20 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-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-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	159095251
Molecular Formula	C95H114BBrClN13O15
Molecular Weight	1804.20 g/mol
Exact Mass	1801.75
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-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)c2[nH]ccc2c1.Cc1cc(C)c2c(c1)C(=O)C(=O)N2.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.C10H11N/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);3-6,11H,1-2H3
InChIKey	KCOUFJHPAZXAJX-UHFFFAOYSA-N
XLogP	21.37
TPSA	321.50 Å²
H-Bond Donors	3
H-Bond Acceptors	23
Rotatable Bonds	7
Heavy Atoms	126
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1804.20
LogP ≤ 5	21.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

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'}

Analyze 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-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 with MolForge

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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-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-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 159095251) 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-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-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-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)c2[nH]ccc2c1.Cc1cc(C)c2c(c1)C(=O)C(=O)N2.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-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 KCOUFJHPAZXAJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N5O4.C21H30BNO4.C15H18BrNO2.C14H17ClN4O3.C10H9NO2.C10H11N/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);3-6,11H,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-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?

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-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 159095251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).