5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane

C41H63Br2N9O7 — CID 157162053

About 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane

5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane (PubChem CID 157162053) has the molecular formula C41H63Br2N9O7 and a molecular weight of 953.82 g/mol. Its IUPAC name is 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane.

Molecular Properties

• Compound Name: 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane
• PubChem CID: 157162053
• Molecular Formula: C41H63Br2N9O7
• Molecular Weight: 953.82 g/mol
• Exact Mass: 951.32
• IUPAC Name: 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane
• SMILES: Brc1cnc2[nH]ncc2c1.C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1ncc2cc(Br)cnc21.CCN(CC)CC.CN(C)c1ccncc1
• InChI: InChI=1S/C11H12BrN3O2.C10H18O5.C7H10N2.C6H4BrN3.C6H15N.CH4/c1-11(2,3)17-10(16)15-9-7(5-14-15)4-8(12)6-13-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2)7-3-5-8-6-4-7;7-5-1-4-2-9-10-6(4)8-3-5;1-4-7(5-2)6-3;/h4-6H,1-3H3;1-6H3;3-6H,1-2H3;1-3H,(H,8,9,10);4-6H2,1-3H3;1H4
• InChIKey: AMMLGDFLDFVQQX-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 179.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	953.82
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane?

The IUPAC name of 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane (CID 157162053) is 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane.

What is the SMILES notation for 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane?

The canonical SMILES for 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane is Brc1cnc2[nH]ncc2c1.C.CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC(C)(C)OC(=O)n1ncc2cc(Br)cnc21.CCN(CC)CC.CN(C)c1ccncc1.

What is the InChIKey of 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane?

The InChIKey is AMMLGDFLDFVQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3O2.C10H18O5.C7H10N2.C6H4BrN3.C6H15N.CH4/c1-11(2,3)17-10(16)15-9-7(5-14-15)4-8(12)6-13-9;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-9(2)7-3-5-8-6-4-7;7-5-1-4-2-9-10-6(4)8-3-5;1-4-7(5-2)6-3;/h4-6H,1-3H3;1-6H3;3-6H,1-2H3;1-3H,(H,8,9,10);4-6H2,1-3H3;1H4.

What are the key properties of 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane?

5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane has a molecular weight of 953.82 g/mol, XLogP of 10.70, 4 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-1H-pyrazolo[3,4-b]pyridine;tert-butyl 5-bromopyrazolo[3,4-b]pyridine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;N,N-diethylethanamine;N,N-dimethylpyridin-4-amine;methane is sourced from PubChem (CID 157162053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).