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

C32H23ClN4O4S — CID 19131467

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

(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-2,6-dioxo-4-phenylpyridine-3-carbonitrile (PubChem CID 19131467) has the molecular formula C32H23ClN4O4S and a molecular weight of 595.08 g/mol. Its IUPAC name is (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-2,6-dioxo-4-phenylpyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-2,6-dioxo-4-phenylpyridine-3-carbonitrile
• PubChem CID: 19131467
• Molecular Formula: C32H23ClN4O4S
• Molecular Weight: 595.08 g/mol
• Exact Mass: 594.11
• IUPAC Name: (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-2,6-dioxo-4-phenylpyridine-3-carbonitrile
• SMILES: N#CC1=C(c2ccccc2)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N(C2CCS(=O)(=O)C2)C1=O
• InChI: InChI=1S/C32H23ClN4O4S/c33-24-13-11-22(12-14-24)30-23(19-36(35-30)25-9-5-2-6-10-25)17-27-29(21-7-3-1-4-8-21)28(18-34)32(39)37(31(27)38)26-15-16-42(40,41)20-26/h1-14,17,19,26H,15-16,20H2/b27-17-
• InChIKey: UIADCKSTNXOYLI-PKAZHMFMSA-N
• XLogP: 5.11
• TPSA: 113.13 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.08
LogP ≤ 5	5.11
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)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-2,6-dioxo-4-phenylpyridine-3-carbonitrile?

The IUPAC name of (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-2,6-dioxo-4-phenylpyridine-3-carbonitrile (CID 19131467) is (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-2,6-dioxo-4-phenylpyridine-3-carbonitrile.

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

The canonical SMILES for (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-2,6-dioxo-4-phenylpyridine-3-carbonitrile is N#CC1=C(c2ccccc2)/C(=C/c2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2)C(=O)N(C2CCS(=O)(=O)C2)C1=O.

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

The InChIKey is UIADCKSTNXOYLI-PKAZHMFMSA-N. The full InChI is InChI=1S/C32H23ClN4O4S/c33-24-13-11-22(12-14-24)30-23(19-36(35-30)25-9-5-2-6-10-25)17-27-29(21-7-3-1-4-8-21)28(18-34)32(39)37(31(27)38)26-15-16-42(40,41)20-26/h1-14,17,19,26H,15-16,20H2/b27-17-.

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

(5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-2,6-dioxo-4-phenylpyridine-3-carbonitrile has a molecular weight of 595.08 g/mol, XLogP of 5.11, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(4-chlorophenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-2,6-dioxo-4-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 19131467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).