tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

C58H72BBrN12O6 — CID 158348679

About tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole

tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (PubChem CID 158348679) has the molecular formula C58H72BBrN12O6 and a molecular weight of 1124.01 g/mol. Its IUPAC name is tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

Molecular Properties

• Compound Name: tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• PubChem CID: 158348679
• Molecular Formula: C58H72BBrN12O6
• Molecular Weight: 1124.01 g/mol
• Exact Mass: 1122.50
• IUPAC Name: tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
• SMILES: CC(C)(C)OC(=O)N1CCCC(n2cc(Br)cn2)C1.Cn1nc(-c2ccncc2)c2cc(-c3cnn(C4CCCN(C(=O)OC(C)(C)C)C4)c3)ccc21.Cn1nc(-c2ccncc2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21
• InChI: InChI=1S/C26H30N6O2.C19H22BN3O2.C13H20BrN3O2/c1-26(2,3)34-25(33)31-13-5-6-21(17-31)32-16-20(15-28-32)19-7-8-23-22(14-19)24(29-30(23)4)18-9-11-27-12-10-18;1-18(2)19(3,4)25-20(24-18)14-6-7-16-15(12-14)17(22-23(16)5)13-8-10-21-11-9-13;1-13(2,3)19-12(18)16-6-4-5-11(9-16)17-8-10(14)7-15-17/h7-12,14-16,21H,5-6,13,17H2,1-4H3;6-12H,1-5H3;7-8,11H,4-6,9H2,1-3H3
• InChIKey: GSAYEQMRZMTRSZ-UHFFFAOYSA-N
• XLogP: 11.22
• TPSA: 174.60 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1124.01
LogP ≤ 5	11.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The IUPAC name of tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole (CID 158348679) is tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole.

What is the SMILES notation for tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The canonical SMILES for tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is CC(C)(C)OC(=O)N1CCCC(n2cc(Br)cn2)C1.Cn1nc(-c2ccncc2)c2cc(-c3cnn(C4CCCN(C(=O)OC(C)(C)C)C4)c3)ccc21.Cn1nc(-c2ccncc2)c2cc(B3OC(C)(C)C(C)(C)O3)ccc21.

What is the InChIKey of tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

The InChIKey is GSAYEQMRZMTRSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2.C19H22BN3O2.C13H20BrN3O2/c1-26(2,3)34-25(33)31-13-5-6-21(17-31)32-16-20(15-28-32)19-7-8-23-22(14-19)24(29-30(23)4)18-9-11-27-12-10-18;1-18(2)19(3,4)25-20(24-18)14-6-7-16-15(12-14)17(22-23(16)5)13-8-10-21-11-9-13;1-13(2,3)19-12(18)16-6-4-5-11(9-16)17-8-10(14)7-15-17/h7-12,14-16,21H,5-6,13,17H2,1-4H3;6-12H,1-5H3;7-8,11H,4-6,9H2,1-3H3.

What are the key properties of tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole?

tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole has a molecular weight of 1124.01 g/mol, XLogP of 11.22, 6 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-(4-bromopyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 3-[4-(1-methyl-3-pyridin-4-ylindazol-5-yl)pyrazol-1-yl]piperidine-1-carboxylate;1-methyl-3-pyridin-4-yl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole is sourced from PubChem (CID 158348679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).