4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

C25H18F3N3O5 — CID 69467038

About 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one

4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (PubChem CID 69467038) has the molecular formula C25H18F3N3O5 and a molecular weight of 497.43 g/mol. Its IUPAC name is 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
• PubChem CID: 69467038
• Molecular Formula: C25H18F3N3O5
• Molecular Weight: 497.43 g/mol
• Exact Mass: 497.12
• IUPAC Name: 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one
• SMILES: COc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
• InChI: InChI=1S/C25H18F3N3O5/c1-15-19(24(32)30(29-15)18-6-4-3-5-7-18)12-16-8-10-22(23(13-16)35-2)36-21-11-9-17(25(26,27)28)14-20(21)31(33)34/h3-14H,1-2H3
• InChIKey: QCMSOFVQRQIGJK-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 94.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.43
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

The IUPAC name of 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one (CID 69467038) is 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one.

What is the SMILES notation for 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

The canonical SMILES for 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is COc1cc(C=C2C(=O)N(c3ccccc3)N=C2C)ccc1Oc1ccc(C(F)(F)F)cc1[N+](=O)[O-].

What is the InChIKey of 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

The InChIKey is QCMSOFVQRQIGJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F3N3O5/c1-15-19(24(32)30(29-15)18-6-4-3-5-7-18)12-16-8-10-22(23(13-16)35-2)36-21-11-9-17(25(26,27)28)14-20(21)31(33)34/h3-14H,1-2H3.

What are the key properties of 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one?

4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one has a molecular weight of 497.43 g/mol, XLogP of 6.22, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-methoxy-4-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]methylidene]-5-methyl-2-phenylpyrazol-3-one is sourced from PubChem (CID 69467038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).