(4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one

C20H5Cl2F7N2O3 — CID 86573181

About (4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one

(4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one (PubChem CID 86573181) has the molecular formula C20H5Cl2F7N2O3 and a molecular weight of 525.16 g/mol. Its IUPAC name is (4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one
• PubChem CID: 86573181
• Molecular Formula: C20H5Cl2F7N2O3
• Molecular Weight: 525.16 g/mol
• Exact Mass: 523.96
• IUPAC Name: (4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one
• SMILES: O=C1/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C(C(F)(F)F)=NN1c1c(F)c(F)cc(F)c1F
• InChI: InChI=1S/C20H5Cl2F7N2O3/c21-7-2-8-16(32)6(5-34-17(8)10(22)3-7)1-9-18(20(27,28)29)30-31(19(9)33)15-13(25)11(23)4-12(24)14(15)26/h1-5H/b9-1-
• InChIKey: JRIWDNWRCKRMHP-OQYWKCLKSA-N
• XLogP: 6.00
• TPSA: 62.88 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.16
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one?

The IUPAC name of (4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one (CID 86573181) is (4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one.

What is the SMILES notation for (4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one?

The canonical SMILES for (4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one is O=C1/C(=C\c2coc3c(Cl)cc(Cl)cc3c2=O)C(C(F)(F)F)=NN1c1c(F)c(F)cc(F)c1F.

What is the InChIKey of (4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one?

The InChIKey is JRIWDNWRCKRMHP-OQYWKCLKSA-N. The full InChI is InChI=1S/C20H5Cl2F7N2O3/c21-7-2-8-16(32)6(5-34-17(8)10(22)3-7)1-9-18(20(27,28)29)30-31(19(9)33)15-13(25)11(23)4-12(24)14(15)26/h1-5H/b9-1-.

What are the key properties of (4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one?

(4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one has a molecular weight of 525.16 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(6,8-dichloro-4-oxochromen-3-yl)methylidene]-2-(2,3,5,6-tetrafluorophenyl)-5-(trifluoromethyl)pyrazol-3-one is sourced from PubChem (CID 86573181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).