(2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione

C22H13F3N2O2S2 — CID 34360560

About (2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione

(2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione (PubChem CID 34360560) has the molecular formula C22H13F3N2O2S2 and a molecular weight of 458.49 g/mol. Its IUPAC name is (2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione.

Molecular Properties

• Compound Name: (2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione
• PubChem CID: 34360560
• Molecular Formula: C22H13F3N2O2S2
• Molecular Weight: 458.49 g/mol
• Exact Mass: 458.04
• IUPAC Name: (2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione
• SMILES: O=C(/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)C(F)(F)F)c1cccs1
• InChI: InChI=1S/C22H13F3N2O2S2/c23-22(24,25)21(29)16(20(28)18-9-5-11-31-18)12-14-13-27(15-6-2-1-3-7-15)26-19(14)17-8-4-10-30-17/h1-13H/b16-12+
• InChIKey: GECDEBDFQKEWKT-FOWTUZBSSA-N
• XLogP: 6.06
• TPSA: 51.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.49
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione?

The IUPAC name of (2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione (CID 34360560) is (2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione.

What is the SMILES notation for (2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione?

The canonical SMILES for (2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione is O=C(/C(=C\c1cn(-c2ccccc2)nc1-c1cccs1)C(=O)C(F)(F)F)c1cccs1.

What is the InChIKey of (2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione?

The InChIKey is GECDEBDFQKEWKT-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H13F3N2O2S2/c23-22(24,25)21(29)16(20(28)18-9-5-11-31-18)12-14-13-27(15-6-2-1-3-7-15)26-19(14)17-8-4-10-30-17/h1-13H/b16-12+.

What are the key properties of (2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione?

(2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione has a molecular weight of 458.49 g/mol, XLogP of 6.06, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-4,4,4-trifluoro-2-[(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)methylidene]-1-thiophen-2-ylbutane-1,3-dione is sourced from PubChem (CID 34360560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).