tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C110H147BClN25O4 — CID 161403353

About tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161403353) has the molecular formula C110H147BClN25O4 and a molecular weight of 1929.82 g/mol. Its IUPAC name is tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 161403353
• Molecular Formula: C110H147BClN25O4
• Molecular Weight: 1929.82 g/mol
• Exact Mass: 1928.18
• IUPAC Name: tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: CC(C)n1ncc2c(Cl)cc(-c3cccc(CN(C)CCN(C)C(=O)OC(C)(C)C)c3)nc21.CCCCN(C)Cc1cccc(-c2cc(-c3cnn(C)c3)c3cnn(C(C)C)c3n2)c1.CCCCN(C)Cc1cccc(-c2cc(-c3cnn(C)c3)c3cnn(C(C)C)c3n2)c1.CCCCN(C)Cc1cccc(-c2cc(-c3cnn(C)c3)c3cnn(C(C)C)c3n2)c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C25H34ClN5O2.3C25H32N6.C10H17BN2O2/c1-17(2)31-23-20(15-27-31)21(26)14-22(28-23)19-10-8-9-18(13-19)16-29(6)11-12-30(7)24(32)33-25(3,4)5;3*1-6-7-11-29(4)16-19-9-8-10-20(12-19)24-13-22(21-14-26-30(5)17-21)23-15-27-31(18(2)3)25(23)28-24;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h8-10,13-15,17H,11-12,16H2,1-7H3;3*8-10,12-15,17-18H,6-7,11,16H2,1-5H3;6-7H,1-5H3
• InChIKey: VUNDFXODCKYQCJ-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 255.08 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 32
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1929.82
LogP ≤ 5	22.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161403353) is tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)n1ncc2c(Cl)cc(-c3cccc(CN(C)CCN(C)C(=O)OC(C)(C)C)c3)nc21.CCCCN(C)Cc1cccc(-c2cc(-c3cnn(C)c3)c3cnn(C(C)C)c3n2)c1.CCCCN(C)Cc1cccc(-c2cc(-c3cnn(C)c3)c3cnn(C(C)C)c3n2)c1.CCCCN(C)Cc1cccc(-c2cc(-c3cnn(C)c3)c3cnn(C(C)C)c3n2)c1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is VUNDFXODCKYQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34ClN5O2.3C25H32N6.C10H17BN2O2/c1-17(2)31-23-20(15-27-31)21(26)14-22(28-23)19-10-8-9-18(13-19)16-29(6)11-12-30(7)24(32)33-25(3,4)5;3*1-6-7-11-29(4)16-19-9-8-10-20(12-19)24-13-22(21-14-26-30(5)17-21)23-15-27-31(18(2)3)25(23)28-24;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h8-10,13-15,17H,11-12,16H2,1-7H3;3*8-10,12-15,17-18H,6-7,11,16H2,1-5H3;6-7H,1-5H3.

What are the key properties of tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1929.82 g/mol, XLogP of 22.29, 32 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[3-(4-chloro-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl)phenyl]methyl-methylamino]ethyl]-N-methylcarbamate;tris(N-methyl-N-[[3-[4-(1-methylpyrazol-4-yl)-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]phenyl]methyl]butan-1-amine);1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161403353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).