3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid

C20H17N3O4 — CID 169416965

About 3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid

3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid (PubChem CID 169416965) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid.

Molecular Properties

• Compound Name: 3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid
• PubChem CID: 169416965
• Molecular Formula: C20H17N3O4
• Molecular Weight: 363.37 g/mol
• Exact Mass: 363.12
• IUPAC Name: 3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid
• SMILES: COc1ccc(-c2[nH]nc3c2C(c2cccc(C(=O)O)c2)CC(=O)N3)cc1
• InChI: InChI=1S/C20H17N3O4/c1-27-14-7-5-11(6-8-14)18-17-15(10-16(24)21-19(17)23-22-18)12-3-2-4-13(9-12)20(25)26/h2-9,15H,10H2,1H3,(H,25,26)(H2,21,22,23,24)
• InChIKey: WVEYQISEMJTFKT-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 104.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	363.37
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid?

The IUPAC name of 3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid (CID 169416965) is 3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid.

What is the SMILES notation for 3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid?

The canonical SMILES for 3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid is COc1ccc(-c2[nH]nc3c2C(c2cccc(C(=O)O)c2)CC(=O)N3)cc1.

What is the InChIKey of 3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid?

The InChIKey is WVEYQISEMJTFKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-27-14-7-5-11(6-8-14)18-17-15(10-16(24)21-19(17)23-22-18)12-3-2-4-13(9-12)20(25)26/h2-9,15H,10H2,1H3,(H,25,26)(H2,21,22,23,24).

What are the key properties of 3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid?

3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid has a molecular weight of 363.37 g/mol, XLogP of 3.26, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4-methoxyphenyl)-6-oxo-2,4,5,7-tetrahydropyrazolo[3,4-b]pyridin-4-yl]benzoic acid is sourced from PubChem (CID 169416965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).