Ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one

C₂₃H₃₁FN₂O — CID 144798853

About Ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one

Ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one (PubChem CID 144798853) has the molecular formula C₂₃H₃₁FN₂O and a molecular weight of 370.51 g/mol. Its IUPAC name is ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one.

Molecular Properties

• Compound Name: Ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one
• PubChem CID: 144798853
• Molecular Formula: C₂₃H₃₁FN₂O
• Molecular Weight: 370.51 g/mol
• Exact Mass: 370.24
• IUPAC Name: ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one
• SMILES: CC.CC.CC1=C(C(C)C)C/C(=C\c2cc(-c3ccc(F)cc3)n[nH]2)C1=O
• InChI: InChI=1S/C19H19FN2O.2C2H6/c1-11(2)17-9-14(19(23)12(17)3)8-16-10-18(22-21-16)13-4-6-15(20)7-5-13;2*1-2/h4-8,10-11H,9H2,1-3H3,(H,21,22);2*1-2H3/b14-8+
• InChIKey: DQQTZWHWHYFSEP-JPMXUBAOSA-N
• XLogP: 6.60
• TPSA: 45.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	370.51
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one?

The IUPAC name of Ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one (CID 144798853) is ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one.

What is the SMILES notation for Ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one?

The canonical SMILES for Ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one is CC.CC.CC1=C(C(C)C)C/C(=C\c2cc(-c3ccc(F)cc3)n[nH]2)C1=O.

What is the InChIKey of Ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one?

The InChIKey is DQQTZWHWHYFSEP-JPMXUBAOSA-N. The full InChI is InChI=1S/C19H19FN2O.2C2H6/c1-11(2)17-9-14(19(23)12(17)3)8-16-10-18(22-21-16)13-4-6-15(20)7-5-13;2*1-2/h4-8,10-11H,9H2,1-3H3,(H,21,22);2*1-2H3/b14-8+;;.

What are the key properties of Ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one?

Ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one has a molecular weight of 370.51 g/mol, XLogP of 6.60, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for Ethane;(5E)-5-[[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methylidene]-2-methyl-3-propan-2-ylcyclopent-2-en-1-one is sourced from PubChem (CID 144798853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 144798853 — identifiers, structure, computed properties (public domain)

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