ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate

C34H31FN4O4S — CID 3291747

About ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate

ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (PubChem CID 3291747) has the molecular formula C34H31FN4O4S and a molecular weight of 610.71 g/mol. Its IUPAC name is ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
• PubChem CID: 3291747
• Molecular Formula: C34H31FN4O4S
• Molecular Weight: 610.71 g/mol
• Exact Mass: 610.21
• IUPAC Name: ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate
• SMILES: CCOC(=O)C1CCN(C2=NC(=O)C(=Cc3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)S2)CC1
• InChI: InChI=1S/C34H31FN4O4S/c1-2-42-33(41)24-16-18-38(19-17-24)34-36-32(40)30(44-34)20-26-21-39(27-9-4-3-5-10-27)37-31(26)23-12-14-28(15-13-23)43-22-25-8-6-7-11-29(25)35/h3-15,20-21,24H,2,16-19,22H2,1H3
• InChIKey: HJCUXIDIZDSANB-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 86.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.71
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The IUPAC name of ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate (CID 3291747) is ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate.

What is the SMILES notation for ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The canonical SMILES for ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C2=NC(=O)C(=Cc3cn(-c4ccccc4)nc3-c3ccc(OCc4ccccc4F)cc3)S2)CC1.

What is the InChIKey of ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

The InChIKey is HJCUXIDIZDSANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31FN4O4S/c1-2-42-33(41)24-16-18-38(19-17-24)34-36-32(40)30(44-34)20-26-21-39(27-9-4-3-5-10-27)37-31(26)23-12-14-28(15-13-23)43-22-25-8-6-7-11-29(25)35/h3-15,20-21,24H,2,16-19,22H2,1H3.

What are the key properties of ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate?

ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate has a molecular weight of 610.71 g/mol, XLogP of 6.50, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[5-[[3-[4-[(2-fluorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]piperidine-4-carboxylate is sourced from PubChem (CID 3291747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).