4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid

C26H25N5O6 — CID 23523670

About 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid

4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid (PubChem CID 23523670) has the molecular formula C26H25N5O6 and a molecular weight of 503.52 g/mol. Its IUPAC name is 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid
• PubChem CID: 23523670
• Molecular Formula: C26H25N5O6
• Molecular Weight: 503.52 g/mol
• Exact Mass: 503.18
• IUPAC Name: 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid
• SMILES: CN(C)c1ccc(/C=c2/c(C(=O)NCCO)c3c(n(C)c2=O)=NN(c2ccc(C(=O)O)cc2)C3=O)cc1
• InChI: InChI=1S/C26H25N5O6/c1-29(2)17-8-4-15(5-9-17)14-19-20(23(33)27-12-13-32)21-22(30(3)24(19)34)28-31(25(21)35)18-10-6-16(7-11-18)26(36)37/h4-11,14,32H,12-13H2,1-3H3,(H,27,33)(H,36,37)/b19-14-
• InChIKey: OEGRKLJXULMJJW-RGEXLXHISA-N
• XLogP: -0.10
• TPSA: 144.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.52
LogP ≤ 5	-0.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid?

The IUPAC name of 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid (CID 23523670) is 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid.

What is the SMILES notation for 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid?

The canonical SMILES for 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid is CN(C)c1ccc(/C=c2/c(C(=O)NCCO)c3c(n(C)c2=O)=NN(c2ccc(C(=O)O)cc2)C3=O)cc1.

What is the InChIKey of 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid?

The InChIKey is OEGRKLJXULMJJW-RGEXLXHISA-N. The full InChI is InChI=1S/C26H25N5O6/c1-29(2)17-8-4-15(5-9-17)14-19-20(23(33)27-12-13-32)21-22(30(3)24(19)34)28-31(25(21)35)18-10-6-16(7-11-18)26(36)37/h4-11,14,32H,12-13H2,1-3H3,(H,27,33)(H,36,37)/b19-14-.

What are the key properties of 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid?

4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid has a molecular weight of 503.52 g/mol, XLogP of -0.10, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(5Z)-5-[[4-(dimethylamino)phenyl]methylidene]-4-(2-hydroxyethylcarbamoyl)-7-methyl-3,6-dioxopyrazolo[3,4-b]pyridin-2-yl]benzoic acid is sourced from PubChem (CID 23523670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).