5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

C31H28N4O2S — CID 3284164

About 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one

5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (PubChem CID 3284164) has the molecular formula C31H28N4O2S and a molecular weight of 520.66 g/mol. Its IUPAC name is 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
• PubChem CID: 3284164
• Molecular Formula: C31H28N4O2S
• Molecular Weight: 520.66 g/mol
• Exact Mass: 520.19
• IUPAC Name: 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one
• SMILES: O=C1N=C(N2CCCCC2)SC1=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C31H28N4O2S/c36-30-28(38-31(32-30)34-18-8-3-9-19-34)20-25-21-35(26-12-6-2-7-13-26)33-29(25)24-14-16-27(17-15-24)37-22-23-10-4-1-5-11-23/h1-2,4-7,10-17,20-21H,3,8-9,18-19,22H2
• InChIKey: YJGQZNLBESOWDQ-UHFFFAOYSA-N
• XLogP: 6.57
• TPSA: 59.72 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	6.57
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-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one (CID 3284164) is 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

The canonical SMILES for 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is O=C1N=C(N2CCCCC2)SC1=Cc1cn(-c2ccccc2)nc1-c1ccc(OCc2ccccc2)cc1.

What is the InChIKey of 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

The InChIKey is YJGQZNLBESOWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O2S/c36-30-28(38-31(32-30)34-18-8-3-9-19-34)20-25-21-35(26-12-6-2-7-13-26)33-29(25)24-14-16-27(17-15-24)37-22-23-10-4-1-5-11-23/h1-2,4-7,10-17,20-21H,3,8-9,18-19,22H2.

What are the key properties of 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one?

5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one has a molecular weight of 520.66 g/mol, XLogP of 6.57, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-phenyl-3-(4-phenylmethoxyphenyl)pyrazol-4-yl]methylidene]-2-piperidin-1-yl-1,3-thiazol-4-one is sourced from PubChem (CID 3284164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).