5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

C25H23FN4O2S — CID 3545518

About 5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 3545518) has the molecular formula C25H23FN4O2S and a molecular weight of 462.55 g/mol. Its IUPAC name is 5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
• PubChem CID: 3545518
• Molecular Formula: C25H23FN4O2S
• Molecular Weight: 462.55 g/mol
• Exact Mass: 462.15
• IUPAC Name: 5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
• SMILES: COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCCCC3)=NC2=O)cc1F
• InChI: InChI=1S/C25H23FN4O2S/c1-32-21-11-10-17(14-20(21)26)23-18(16-30(28-23)19-8-4-2-5-9-19)15-22-24(31)27-25(33-22)29-12-6-3-7-13-29/h2,4-5,8-11,14-16H,3,6-7,12-13H2,1H3
• InChIKey: WRDIVXQJWGYBNB-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.55
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

The IUPAC name of 5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 3545518) is 5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

The canonical SMILES for 5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is COc1ccc(-c2nn(-c3ccccc3)cc2C=C2SC(N3CCCCC3)=NC2=O)cc1F.

What is the InChIKey of 5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

The InChIKey is WRDIVXQJWGYBNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O2S/c1-32-21-11-10-17(14-20(21)26)23-18(16-30(28-23)19-8-4-2-5-9-19)15-22-24(31)27-25(33-22)29-12-6-3-7-13-29/h2,4-5,8-11,14-16H,3,6-7,12-13H2,1H3.

What are the key properties of 5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 462.55 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(3-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 3545518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).