(5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile

C32H24N4O4S — CID 19131454

About (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile

(5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile (PubChem CID 19131454) has the molecular formula C32H24N4O4S and a molecular weight of 560.64 g/mol. Its IUPAC name is (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
• PubChem CID: 19131454
• Molecular Formula: C32H24N4O4S
• Molecular Weight: 560.64 g/mol
• Exact Mass: 560.15
• IUPAC Name: (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile
• SMILES: N#CC1=C(c2ccccc2)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N(C2CCS(=O)(=O)C2)C1=O
• InChI: InChI=1S/C32H24N4O4S/c33-19-28-29(22-10-4-1-5-11-22)27(31(37)36(32(28)38)26-16-17-41(39,40)21-26)18-24-20-35(25-14-8-3-9-15-25)34-30(24)23-12-6-2-7-13-23/h1-15,18,20,26H,16-17,21H2/b27-18-
• InChIKey: QNBJRNMRULCNKW-IMRQLAEWSA-N
• XLogP: 4.46
• TPSA: 113.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.64
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile?

The IUPAC name of (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile (CID 19131454) is (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile.

What is the SMILES notation for (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile?

The canonical SMILES for (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile is N#CC1=C(c2ccccc2)/C(=C/c2cn(-c3ccccc3)nc2-c2ccccc2)C(=O)N(C2CCS(=O)(=O)C2)C1=O.

What is the InChIKey of (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile?

The InChIKey is QNBJRNMRULCNKW-IMRQLAEWSA-N. The full InChI is InChI=1S/C32H24N4O4S/c33-19-28-29(22-10-4-1-5-11-22)27(31(37)36(32(28)38)26-16-17-41(39,40)21-26)18-24-20-35(25-14-8-3-9-15-25)34-30(24)23-12-6-2-7-13-23/h1-15,18,20,26H,16-17,21H2/b27-18-.

What are the key properties of (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile?

(5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile has a molecular weight of 560.64 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[(1,3-diphenylpyrazol-4-yl)methylidene]-2,6-dioxo-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 19131454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).