2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

C17H20F4N2 — CID 178040173

About 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine

2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (PubChem CID 178040173) has the molecular formula C17H20F4N2 and a molecular weight of 328.35 g/mol. Its IUPAC name is 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
• PubChem CID: 178040173
• Molecular Formula: C17H20F4N2
• Molecular Weight: 328.35 g/mol
• Exact Mass: 328.16
• IUPAC Name: 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
• SMILES: C/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCCC2
• InChI: InChI=1S/C17H20F4N2/c1-3-7-12(17(19,20)21)10-14(15(18)4-2)16-11-13-8-5-6-9-23(13)22-16/h4,7,10-11H,3,5-6,8-9H2,1-2H3/b12-7-,14-10+,15-4+
• InChIKey: UWHUCLBIHOTFLL-KUMRJNKRSA-N
• XLogP: 5.37
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	328.35
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?

The IUPAC name of 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (CID 178040173) is 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.

What is the SMILES notation for 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?

The canonical SMILES for 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is C/C=C(F)\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCCC2.

What is the InChIKey of 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?

The InChIKey is UWHUCLBIHOTFLL-KUMRJNKRSA-N. The full InChI is InChI=1S/C17H20F4N2/c1-3-7-12(17(19,20)21)10-14(15(18)4-2)16-11-13-8-5-6-9-23(13)22-16/h4,7,10-11H,3,5-6,8-9H2,1-2H3/b12-7-,14-10+,15-4+.

What are the key properties of 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?

2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine has a molecular weight of 328.35 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,4Z,6Z)-3-fluoro-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is sourced from PubChem (CID 178040173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).