tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C50H72BBrCl2N10O6 — CID 167686512

About tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 167686512) has the molecular formula C50H72BBrCl2N10O6 and a molecular weight of 1070.81 g/mol. Its IUPAC name is tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

• Compound Name: tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• PubChem CID: 167686512
• Molecular Formula: C50H72BBrCl2N10O6
• Molecular Weight: 1070.81 g/mol
• Exact Mass: 1068.43
• IUPAC Name: tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC(c2cc3c(Br)c(Cl)cnc3[nH]2)CC1.Cn1cc(-c2c(Cl)cnc3[nH]c(C4CCN(C(=O)OC(C)(C)C)CC4)cc23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C21H26ClN5O2.C17H21BrClN3O2.C10H17BN2O2.2CH4/c1-21(2,3)29-20(28)27-7-5-13(6-8-27)17-9-15-18(14-10-24-26(4)12-14)16(22)11-23-19(15)25-17;1-17(2,3)24-16(23)22-6-4-10(5-7-22)13-8-11-14(18)12(19)9-20-15(11)21-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;;/h9-13H,5-8H2,1-4H3,(H,23,25);8-10H,4-7H2,1-3H3,(H,20,21);6-7H,1-5H3;2*1H4
• InChIKey: WHLDEDZTRVDKOQ-UHFFFAOYSA-N
• XLogP: 11.82
• TPSA: 170.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1070.81
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The IUPAC name of tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 167686512) is tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

What is the SMILES notation for tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The canonical SMILES for tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is C.C.CC(C)(C)OC(=O)N1CCC(c2cc3c(Br)c(Cl)cnc3[nH]2)CC1.Cn1cc(-c2c(Cl)cnc3[nH]c(C4CCN(C(=O)OC(C)(C)C)CC4)cc23)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

The InChIKey is WHLDEDZTRVDKOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5O2.C17H21BrClN3O2.C10H17BN2O2.2CH4/c1-21(2,3)29-20(28)27-7-5-13(6-8-27)17-9-15-18(14-10-24-26(4)12-14)16(22)11-23-19(15)25-17;1-17(2,3)24-16(23)22-6-4-10(5-7-22)13-8-11-14(18)12(19)9-20-15(11)21-13;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;;/h9-13H,5-8H2,1-4H3,(H,23,25);8-10H,4-7H2,1-3H3,(H,20,21);6-7H,1-5H3;2*1H4.

What are the key properties of tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?

tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1070.81 g/mol, XLogP of 11.82, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(4-bromo-5-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)piperidine-1-carboxylate;tert-butyl 4-[5-chloro-4-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]piperidine-1-carboxylate;methane;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 167686512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).