5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid

C34H30N4O6 — CID 59922838

About 5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid

5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid (PubChem CID 59922838) has the molecular formula C34H30N4O6 and a molecular weight of 590.64 g/mol. Its IUPAC name is 5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: 5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid
• PubChem CID: 59922838
• Molecular Formula: C34H30N4O6
• Molecular Weight: 590.64 g/mol
• Exact Mass: 590.22
• IUPAC Name: 5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid
• SMILES: CCN(CC)c1ccc(C=C/C=c2/c(C)c3c(n(-c4ccccc4)c2=O)=NN(c2cc(C(=O)O)cc(C(=O)O)c2)C3=O)cc1
• InChI: InChI=1S/C34H30N4O6/c1-4-36(5-2)25-16-14-22(15-17-25)10-9-13-28-21(3)29-30(37(31(28)39)26-11-7-6-8-12-26)35-38(32(29)40)27-19-23(33(41)42)18-24(20-27)34(43)44/h6-20H,4-5H2,1-3H3,(H,41,42)(H,43,44)/b10-9?,28-13-
• InChIKey: BACVGJJPLBSJND-BRNNSRSDSA-N
• XLogP: 4.08
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	590.64
LogP ≤ 5	4.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid?

The IUPAC name of 5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid (CID 59922838) is 5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid.

What is the SMILES notation for 5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid?

The canonical SMILES for 5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid is CCN(CC)c1ccc(C=C/C=c2/c(C)c3c(n(-c4ccccc4)c2=O)=NN(c2cc(C(=O)O)cc(C(=O)O)c2)C3=O)cc1.

What is the InChIKey of 5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid?

The InChIKey is BACVGJJPLBSJND-BRNNSRSDSA-N. The full InChI is InChI=1S/C34H30N4O6/c1-4-36(5-2)25-16-14-22(15-17-25)10-9-13-28-21(3)29-30(37(31(28)39)26-11-7-6-8-12-26)35-38(32(29)40)27-19-23(33(41)42)18-24(20-27)34(43)44/h6-20H,4-5H2,1-3H3,(H,41,42)(H,43,44)/b10-9?,28-13-.

What are the key properties of 5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid?

5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 590.64 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(5Z)-5-[3-[4-(diethylamino)phenyl]prop-2-enylidene]-4-methyl-3,6-dioxo-7-phenylpyrazolo[3,4-b]pyridin-2-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 59922838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).