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

C40H31FN4O6S — CID 19131585

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

(5Z)-1-(1,1-dioxothiolan-3-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19131585) has the molecular formula C40H31FN4O6S and a molecular weight of 714.78 g/mol. Its IUPAC name is (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19131585
• Molecular Formula: C40H31FN4O6S
• Molecular Weight: 714.78 g/mol
• Exact Mass: 714.19
• IUPAC Name: (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile
• SMILES: COc1ccc(C2=C(C#N)C(=O)N(C3CCS(=O)(=O)C3)C(=O)/C2=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)cc1
• InChI: InChI=1S/C40H31FN4O6S/c1-50-33-15-9-27(10-16-33)37-35(39(46)45(40(47)36(37)22-42)32-19-20-52(48,49)25-32)21-29-23-44(31-5-3-2-4-6-31)43-38(29)28-11-17-34(18-12-28)51-24-26-7-13-30(41)14-8-26/h2-18,21,23,32H,19-20,24-25H2,1H3/b35-21-
• InChIKey: SGNGQIWQHVJIPF-IPHFVPNQSA-N
• XLogP: 6.18
• TPSA: 131.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.78
LogP ≤ 5	6.18
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)-1-(1,1-dioxothiolan-3-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile (CID 19131585) is (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile is COc1ccc(C2=C(C#N)C(=O)N(C3CCS(=O)(=O)C3)C(=O)/C2=C\c2cn(-c3ccccc3)nc2-c2ccc(OCc3ccc(F)cc3)cc2)cc1.

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

The InChIKey is SGNGQIWQHVJIPF-IPHFVPNQSA-N. The full InChI is InChI=1S/C40H31FN4O6S/c1-50-33-15-9-27(10-16-33)37-35(39(46)45(40(47)36(37)22-42)32-19-20-52(48,49)25-32)21-29-23-44(31-5-3-2-4-6-31)43-38(29)28-11-17-34(18-12-28)51-24-26-7-13-30(41)14-8-26/h2-18,21,23,32H,19-20,24-25H2,1H3/b35-21-.

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

(5Z)-1-(1,1-dioxothiolan-3-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 714.78 g/mol, XLogP of 6.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-1-(1,1-dioxothiolan-3-yl)-5-[[3-[4-[(4-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-(4-methoxyphenyl)-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19131585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).