4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate

C67H80BrCl4N13O11 — CID 159151563

About 4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate

4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 159151563) has the molecular formula C67H80BrCl4N13O11 and a molecular weight of 1465.17 g/mol. Its IUPAC name is 4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

• Compound Name: 4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
• PubChem CID: 159151563
• Molecular Formula: C67H80BrCl4N13O11
• Molecular Weight: 1465.17 g/mol
• Exact Mass: 1461.40
• IUPAC Name: 4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate
• SMILES: BrCC1CCOCC1.CCOC(=O)c1cnc2c(c(C)nn2CC2CCOCC2)c1Cl.CCOC(=O)c1cnc2n[nH]c(C)c2c1Cl.Cc1ccc(NC(=O)c2cnc3c(c(C)nn3CC3CCOCC3)c2Cl)cc1.Cc1nn(CC2CCOCC2)c2ncc(C(=O)O)c(Cl)c12
• InChI: InChI=1S/C21H23ClN4O2.C16H20ClN3O3.C14H16ClN3O3.C10H10ClN3O2.C6H11BrO/c1-13-3-5-16(6-4-13)24-21(27)17-11-23-20-18(19(17)22)14(2)25-26(20)12-15-7-9-28-10-8-15;1-3-23-16(21)12-8-18-15-13(14(12)17)10(2)19-20(15)9-11-4-6-22-7-5-11;1-8-11-12(15)10(14(19)20)6-16-13(11)18(17-8)7-9-2-4-21-5-3-9;1-3-16-10(15)6-4-12-9-7(8(6)11)5(2)13-14-9;7-5-6-1-3-8-4-2-6/h3-6,11,15H,7-10,12H2,1-2H3,(H,24,27);8,11H,3-7,9H2,1-2H3;6,9H,2-5,7H2,1H3,(H,19,20);4H,3H2,1-2H3,(H,12,13,14);6H,1-5H2
• InChIKey: KJIYYDXLAXKUHB-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 289.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 14
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1465.17
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate?

The IUPAC name of 4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate (CID 159151563) is 4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate.

What is the SMILES notation for 4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate?

The canonical SMILES for 4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate is BrCC1CCOCC1.CCOC(=O)c1cnc2c(c(C)nn2CC2CCOCC2)c1Cl.CCOC(=O)c1cnc2n[nH]c(C)c2c1Cl.Cc1ccc(NC(=O)c2cnc3c(c(C)nn3CC3CCOCC3)c2Cl)cc1.Cc1nn(CC2CCOCC2)c2ncc(C(=O)O)c(Cl)c12.

What is the InChIKey of 4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate?

The InChIKey is KJIYYDXLAXKUHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O2.C16H20ClN3O3.C14H16ClN3O3.C10H10ClN3O2.C6H11BrO/c1-13-3-5-16(6-4-13)24-21(27)17-11-23-20-18(19(17)22)14(2)25-26(20)12-15-7-9-28-10-8-15;1-3-23-16(21)12-8-18-15-13(14(12)17)10(2)19-20(15)9-11-4-6-22-7-5-11;1-8-11-12(15)10(14(19)20)6-16-13(11)18(17-8)7-9-2-4-21-5-3-9;1-3-16-10(15)6-4-12-9-7(8(6)11)5(2)13-14-9;7-5-6-1-3-8-4-2-6/h3-6,11,15H,7-10,12H2,1-2H3,(H,24,27);8,11H,3-7,9H2,1-2H3;6,9H,2-5,7H2,1H3,(H,19,20);4H,3H2,1-2H3,(H,12,13,14);6H,1-5H2.

What are the key properties of 4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate?

4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 1465.17 g/mol, XLogP of 13.80, 14 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(bromomethyl)oxane;4-chloro-3-methyl-N-(4-methylphenyl)-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylic acid;ethyl 4-chloro-3-methyl-1-(oxan-4-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxylate;ethyl 4-chloro-3-methyl-2H-pyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 159151563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).