4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid

C20H17N5O5 — CID 168557862

About 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid

4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid (PubChem CID 168557862) has the molecular formula C20H17N5O5 and a molecular weight of 407.39 g/mol. Its IUPAC name is 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid
• PubChem CID: 168557862
• Molecular Formula: C20H17N5O5
• Molecular Weight: 407.39 g/mol
• Exact Mass: 407.12
• IUPAC Name: 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid
• SMILES: Cn1nc(C(=O)O)c2c(-c3ccc(NC4=CC(=O)N(CCO)C4=O)cc3)ccnc21
• InChI: InChI=1S/C20H17N5O5/c1-24-18-16(17(23-24)20(29)30)13(6-7-21-18)11-2-4-12(5-3-11)22-14-10-15(27)25(8-9-26)19(14)28/h2-7,10,22,26H,8-9H2,1H3,(H,29,30)
• InChIKey: KYOLQRNXUWWCFW-UHFFFAOYSA-N
• XLogP: 0.99
• TPSA: 137.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	407.39
LogP ≤ 5	0.99
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid?

The IUPAC name of 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid (CID 168557862) is 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid.

What is the SMILES notation for 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid?

The canonical SMILES for 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid is Cn1nc(C(=O)O)c2c(-c3ccc(NC4=CC(=O)N(CCO)C4=O)cc3)ccnc21.

What is the InChIKey of 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid?

The InChIKey is KYOLQRNXUWWCFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O5/c1-24-18-16(17(23-24)20(29)30)13(6-7-21-18)11-2-4-12(5-3-11)22-14-10-15(27)25(8-9-26)19(14)28/h2-7,10,22,26H,8-9H2,1H3,(H,29,30).

What are the key properties of 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid?

4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid has a molecular weight of 407.39 g/mol, XLogP of 0.99, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-1-methylpyrazolo[3,4-b]pyridine-3-carboxylic acid is sourced from PubChem (CID 168557862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).