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

C24H24F6N2S — CID 178040066

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

2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (PubChem CID 178040066) has the molecular formula C24H24F6N2S and a molecular weight of 486.53 g/mol. Its IUPAC name is 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.

Molecular Properties

• Compound Name: 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
• PubChem CID: 178040066
• Molecular Formula: C24H24F6N2S
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.16
• IUPAC Name: 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine
• SMILES: C/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCCC2Sc1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C24H24F6N2S/c1-3-6-16(14-18(7-4-2)24(28,29)30)20-15-21-22(8-5-13-32(21)31-20)33-19-11-9-17(10-12-19)23(25,26)27/h3,6-7,9-12,14-15,22H,4-5,8,13H2,1-2H3/b6-3-,16-14+,18-7-
• InChIKey: SVJABNPUNLDGMK-SWAHNTTLSA-N
• XLogP: 8.39
• TPSA: 17.82 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	8.39
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 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine?

The IUPAC name of 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine (CID 178040066) is 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine.

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

The canonical SMILES for 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is C/C=C\C(=C/C(=C/CC)C(F)(F)F)c1cc2n(n1)CCCC2Sc1ccc(C(F)(F)F)cc1.

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

The InChIKey is SVJABNPUNLDGMK-SWAHNTTLSA-N. The full InChI is InChI=1S/C24H24F6N2S/c1-3-6-16(14-18(7-4-2)24(28,29)30)20-15-21-22(8-5-13-32(21)31-20)33-19-11-9-17(10-12-19)23(25,26)27/h3,6-7,9-12,14-15,22H,4-5,8,13H2,1-2H3/b6-3-,16-14+,18-7-.

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

2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine has a molecular weight of 486.53 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4-[4-(trifluoromethyl)phenyl]sulfanyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyridine is sourced from PubChem (CID 178040066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).