(Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione

C27H17F6N3O4 — CID 141462178

About (Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione

(Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione (PubChem CID 141462178) has the molecular formula C27H17F6N3O4 and a molecular weight of 561.44 g/mol. Its IUPAC name is (Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione.

Molecular Properties

• Compound Name: (Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
• PubChem CID: 141462178
• Molecular Formula: C27H17F6N3O4
• Molecular Weight: 561.44 g/mol
• Exact Mass: 561.11
• IUPAC Name: (Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione
• SMILES: CC(=O)/C=C\C(=O)c1cc(-c2cc[n+]([O-])c(-c3ccc(OC(F)(F)F)cc3)c2)nn1-c1ccc(C(F)(F)F)cc1
• InChI: InChI=1S/C27H17F6N3O4/c1-16(37)2-11-25(38)24-15-22(34-36(24)20-7-5-19(6-8-20)26(28,29)30)18-12-13-35(39)23(14-18)17-3-9-21(10-4-17)40-27(31,32)33/h2-15H,1H3/b11-2-
• InChIKey: ZAVJSKCRBWGFPA-FUQNDXKWSA-N
• XLogP: 6.09
• TPSA: 88.13 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.44
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?

The IUPAC name of (Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione (CID 141462178) is (Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione.

What is the SMILES notation for (Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?

The canonical SMILES for (Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione is CC(=O)/C=C\C(=O)c1cc(-c2cc[n+]([O-])c(-c3ccc(OC(F)(F)F)cc3)c2)nn1-c1ccc(C(F)(F)F)cc1.

What is the InChIKey of (Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?

The InChIKey is ZAVJSKCRBWGFPA-FUQNDXKWSA-N. The full InChI is InChI=1S/C27H17F6N3O4/c1-16(37)2-11-25(38)24-15-22(34-36(24)20-7-5-19(6-8-20)26(28,29)30)18-12-13-35(39)23(14-18)17-3-9-21(10-4-17)40-27(31,32)33/h2-15H,1H3/b11-2-.

What are the key properties of (Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione?

(Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione has a molecular weight of 561.44 g/mol, XLogP of 6.09, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-1-[3-[1-oxido-2-[4-(trifluoromethoxy)phenyl]pyridin-1-ium-4-yl]-1-[4-(trifluoromethyl)phenyl]pyrazol-5-yl]pent-2-ene-1,4-dione is sourced from PubChem (CID 141462178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).