(5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile

C36H31ClN4O6S — CID 19131591

About (5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile

(5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19131591) has the molecular formula C36H31ClN4O6S and a molecular weight of 683.19 g/mol. Its IUPAC name is (5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19131591
• Molecular Formula: C36H31ClN4O6S
• Molecular Weight: 683.19 g/mol
• Exact Mass: 682.17
• IUPAC Name: (5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2c2ccc(OC)cc2)cc1Cl
• InChI: InChI=1S/C36H31ClN4O6S/c1-3-16-47-32-14-11-24(19-31(32)37)34-25(21-40(39-34)26-7-5-4-6-8-26)18-29-33(23-9-12-28(46-2)13-10-23)30(20-38)36(43)41(35(29)42)27-15-17-48(44,45)22-27/h4-14,18-19,21,27H,3,15-17,22H2,1-2H3/b29-18-
• InChIKey: QWXQRYMIEBOFDQ-MIXAMLLLSA-N
• XLogP: 5.91
• TPSA: 131.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.19
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile (CID 19131591) is (5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile is CCCOc1ccc(-c2nn(-c3ccccc3)cc2/C=C2\C(=O)N(C3CCS(=O)(=O)C3)C(=O)C(C#N)=C2c2ccc(OC)cc2)cc1Cl.

What is the InChIKey of (5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is QWXQRYMIEBOFDQ-MIXAMLLLSA-N. The full InChI is InChI=1S/C36H31ClN4O6S/c1-3-16-47-32-14-11-24(19-31(32)37)34-25(21-40(39-34)26-7-5-4-6-8-26)18-29-33(23-9-12-28(46-2)13-10-23)30(20-38)36(43)41(35(29)42)27-15-17-48(44,45)22-27/h4-14,18-19,21,27H,3,15-17,22H2,1-2H3/b29-18-.

What are the key properties of (5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile?

(5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 683.19 g/mol, XLogP of 5.91, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[3-(3-chloro-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19131591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).