3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid

C20H22N4O5 — CID 120521352

About 3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid

3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid (PubChem CID 120521352) has the molecular formula C20H22N4O5 and a molecular weight of 398.42 g/mol. Its IUPAC name is 3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid.

Molecular Properties

• Compound Name: 3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid
• PubChem CID: 120521352
• Molecular Formula: C20H22N4O5
• Molecular Weight: 398.42 g/mol
• Exact Mass: 398.16
• IUPAC Name: 3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid
• SMILES: COc1cc(C(=O)O)cc(NC(=O)c2cc3cnn(C(C)C)c3nc2C)c1OC
• InChI: InChI=1S/C20H22N4O5/c1-10(2)24-18-13(9-21-24)6-14(11(3)22-18)19(25)23-15-7-12(20(26)27)8-16(28-4)17(15)29-5/h6-10H,1-5H3,(H,23,25)(H,26,27)
• InChIKey: ZCHXIKLKVPLXMO-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 115.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	398.42
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid?

The IUPAC name of 3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid (CID 120521352) is 3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid.

What is the SMILES notation for 3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid?

The canonical SMILES for 3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid is COc1cc(C(=O)O)cc(NC(=O)c2cc3cnn(C(C)C)c3nc2C)c1OC.

What is the InChIKey of 3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid?

The InChIKey is ZCHXIKLKVPLXMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O5/c1-10(2)24-18-13(9-21-24)6-14(11(3)22-18)19(25)23-15-7-12(20(26)27)8-16(28-4)17(15)29-5/h6-10H,1-5H3,(H,23,25)(H,26,27).

What are the key properties of 3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid?

3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid has a molecular weight of 398.42 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3,4-dimethoxy-5-[(6-methyl-1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carbonyl)amino]benzoic acid is sourced from PubChem (CID 120521352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).