3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile

C30H25N5O4 — CID 71081728

About 3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile

3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile (PubChem CID 71081728) has the molecular formula C30H25N5O4 and a molecular weight of 519.56 g/mol. Its IUPAC name is 3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile.

Molecular Properties

• Compound Name: 3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile
• PubChem CID: 71081728
• Molecular Formula: C30H25N5O4
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.19
• IUPAC Name: 3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile
• SMILES: CC1=C(C#N)C(=O)N(c2ccccc2)C(=O)C1CC=Cc1c(C)c2c(=O)n(-c3ccccc3)[nH]c2n(C)c1=O
• InChI: InChI=1S/C30H25N5O4/c1-18-22(28(37)34(29(38)24(18)17-31)20-11-6-4-7-12-20)15-10-16-23-19(2)25-26(33(3)27(23)36)32-35(30(25)39)21-13-8-5-9-14-21/h4-14,16,22,32H,15H2,1-3H3
• InChIKey: QVPOVFTZWCKDCZ-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 120.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile?

The IUPAC name of 3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile (CID 71081728) is 3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile.

What is the SMILES notation for 3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile?

The canonical SMILES for 3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile is CC1=C(C#N)C(=O)N(c2ccccc2)C(=O)C1CC=Cc1c(C)c2c(=O)n(-c3ccccc3)[nH]c2n(C)c1=O.

What is the InChIKey of 3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile?

The InChIKey is QVPOVFTZWCKDCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O4/c1-18-22(28(37)34(29(38)24(18)17-31)20-11-6-4-7-12-20)15-10-16-23-19(2)25-26(33(3)27(23)36)32-35(30(25)39)21-13-8-5-9-14-21/h4-14,16,22,32H,15H2,1-3H3.

What are the key properties of 3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile?

3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile has a molecular weight of 519.56 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(4,7-dimethyl-3,6-dioxo-2-phenyl-1H-pyrazolo[3,4-b]pyridin-5-yl)prop-2-enyl]-4-methyl-2,6-dioxo-1-phenyl-3H-pyridine-5-carbonitrile is sourced from PubChem (CID 71081728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).