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

C44H34N4O6S — CID 19131601

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

(5Z)-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-5-[[3-[4-(naphthalen-1-ylmethoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19131601) has the molecular formula C44H34N4O6S and a molecular weight of 746.85 g/mol. Its IUPAC name is (5Z)-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-5-[[3-[4-(naphthalen-1-ylmethoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5Z)-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-5-[[3-[4-(naphthalen-1-ylmethoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19131601
• Molecular Formula: C44H34N4O6S
• Molecular Weight: 746.85 g/mol
• Exact Mass: 746.22
• IUPAC Name: (5Z)-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-5-[[3-[4-(naphthalen-1-ylmethoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-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(OCc3cccc4ccccc34)cc2)cc1
• InChI: InChI=1S/C44H34N4O6S/c1-53-36-18-14-30(15-19-36)41-39(43(49)48(44(50)40(41)25-45)35-22-23-55(51,52)28-35)24-33-26-47(34-11-3-2-4-12-34)46-42(33)31-16-20-37(21-17-31)54-27-32-10-7-9-29-8-5-6-13-38(29)32/h2-21,24,26,35H,22-23,27-28H2,1H3/b39-24-
• InChIKey: AOFMLYBWJOMRHU-SGFZWYBVSA-N
• XLogP: 7.20
• TPSA: 131.59 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.85
LogP ≤ 5	7.20
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)-4-(4-methoxyphenyl)-5-[[3-[4-(naphthalen-1-ylmethoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5Z)-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-5-[[3-[4-(naphthalen-1-ylmethoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile (CID 19131601) is (5Z)-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-5-[[3-[4-(naphthalen-1-ylmethoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5Z)-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-5-[[3-[4-(naphthalen-1-ylmethoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-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(OCc3cccc4ccccc34)cc2)cc1.

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

The InChIKey is AOFMLYBWJOMRHU-SGFZWYBVSA-N. The full InChI is InChI=1S/C44H34N4O6S/c1-53-36-18-14-30(15-19-36)41-39(43(49)48(44(50)40(41)25-45)35-22-23-55(51,52)28-35)24-33-26-47(34-11-3-2-4-12-34)46-42(33)31-16-20-37(21-17-31)54-27-32-10-7-9-29-8-5-6-13-38(29)32/h2-21,24,26,35H,22-23,27-28H2,1H3/b39-24-.

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

(5Z)-1-(1,1-dioxothiolan-3-yl)-4-(4-methoxyphenyl)-5-[[3-[4-(naphthalen-1-ylmethoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 746.85 g/mol, XLogP of 7.20, 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)-4-(4-methoxyphenyl)-5-[[3-[4-(naphthalen-1-ylmethoxy)phenyl]-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19131601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).