4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole

C₁₄H₁₉FN₂O — CID 156794361

About 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole

4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole (PubChem CID 156794361) has the molecular formula C₁₄H₁₉FN₂O and a molecular weight of 250.32 g/mol. Its IUPAC name is 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole.

Molecular Properties

• Compound Name: 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole
• PubChem CID: 156794361
• Molecular Formula: C₁₄H₁₉FN₂O
• Molecular Weight: 250.32 g/mol
• Exact Mass: 250.15
• IUPAC Name: 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole
• SMILES: C=C(C)/C(F)=C\C(=C/C)c1cnn(CCOC)c1
• InChI: InChI=1S/C14H19FN2O/c1-5-12(8-14(15)11(2)3)13-9-16-17(10-13)6-7-18-4/h5,8-10H,2,6-7H2,1,3-4H3/b12-5+,14-8+
• InChIKey: PBWJFYXOUJABKV-YVZBBBOHSA-N
• XLogP: 3.36
• TPSA: 27.05 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	250.32
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole?

The IUPAC name of 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole (CID 156794361) is 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole.

What is the SMILES notation for 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole?

The canonical SMILES for 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole is C=C(C)/C(F)=C\C(=C/C)c1cnn(CCOC)c1.

What is the InChIKey of 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole?

The InChIKey is PBWJFYXOUJABKV-YVZBBBOHSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-5-12(8-14(15)11(2)3)13-9-16-17(10-13)6-7-18-4/h5,8-10H,2,6-7H2,1,3-4H3/b12-5+,14-8+.

What are the key properties of 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole?

4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole has a molecular weight of 250.32 g/mol, XLogP of 3.36, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(2E,4E)-5-fluoro-6-methylhepta-2,4,6-trien-3-yl]-1-(2-methoxyethyl)pyrazole is sourced from PubChem (CID 156794361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156794361 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.