(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C19H12F5N3O5 — CID 126044539

About (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126044539) has the molecular formula C19H12F5N3O5 and a molecular weight of 457.31 g/mol. Its IUPAC name is (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126044539
• Molecular Formula: C19H12F5N3O5
• Molecular Weight: 457.31 g/mol
• Exact Mass: 457.07
• IUPAC Name: (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: COc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c([N+](=O)[O-])cc1OC
• InChI: InChI=1S/C19H12F5N3O5/c1-7-9(4-8-5-11(31-2)12(32-3)6-10(8)27(29)30)19(28)26(25-7)18-16(23)14(21)13(20)15(22)17(18)24/h4-6H,1-3H3/b9-4+
• InChIKey: UTOTZRFRSIEXEF-RUDMXATFSA-N
• XLogP: 4.11
• TPSA: 94.27 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.31
LogP ≤ 5	4.11
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': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126044539) is (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

What is the SMILES notation for (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The canonical SMILES for (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is COc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)c([N+](=O)[O-])cc1OC.

What is the InChIKey of (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is UTOTZRFRSIEXEF-RUDMXATFSA-N. The full InChI is InChI=1S/C19H12F5N3O5/c1-7-9(4-8-5-11(31-2)12(32-3)6-10(8)27(29)30)19(28)26(25-7)18-16(23)14(21)13(20)15(22)17(18)24/h4-6H,1-3H3/b9-4+.

What are the key properties of (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

(4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 457.31 g/mol, XLogP of 4.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[(4,5-dimethoxy-2-nitrophenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126044539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).