1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole

C21H22F4N2O2S — CID 142959143

About 1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole

1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole (PubChem CID 142959143) has the molecular formula C21H22F4N2O2S and a molecular weight of 442.48 g/mol. Its IUPAC name is 1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole.

Molecular Properties

• Compound Name: 1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole
• PubChem CID: 142959143
• Molecular Formula: C21H22F4N2O2S
• Molecular Weight: 442.48 g/mol
• Exact Mass: 442.13
• IUPAC Name: 1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole
• SMILES: C/C=C\C(=C/C=C(\C)S(C)(=O)=O)c1nn(CC)c(C(F)(F)F)c1-c1ccc(F)cc1
• InChI: InChI=1S/C21H22F4N2O2S/c1-5-7-16(9-8-14(3)30(4,28)29)19-18(15-10-12-17(22)13-11-15)20(21(23,24)25)27(6-2)26-19/h5,7-13H,6H2,1-4H3/b7-5-,14-8+,16-9+
• InChIKey: HKKYXWNTFIQUNW-ZTVKHUKWSA-N
• XLogP: 5.64
• TPSA: 51.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	442.48
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole?

The IUPAC name of 1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole (CID 142959143) is 1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole.

What is the SMILES notation for 1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole?

The canonical SMILES for 1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole is C/C=C\C(=C/C=C(\C)S(C)(=O)=O)c1nn(CC)c(C(F)(F)F)c1-c1ccc(F)cc1.

What is the InChIKey of 1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole?

The InChIKey is HKKYXWNTFIQUNW-ZTVKHUKWSA-N. The full InChI is InChI=1S/C21H22F4N2O2S/c1-5-7-16(9-8-14(3)30(4,28)29)19-18(15-10-12-17(22)13-11-15)20(21(23,24)25)27(6-2)26-19/h5,7-13H,6H2,1-4H3/b7-5-,14-8+,16-9+.

What are the key properties of 1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole?

1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole has a molecular weight of 442.48 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-4-(4-fluorophenyl)-3-[(2Z,4E,6E)-7-methylsulfonylocta-2,4,6-trien-4-yl]-5-(trifluoromethyl)pyrazole is sourced from PubChem (CID 142959143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).