(4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C27H19F5N2O5 — CID 126053851

About (4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126053851) has the molecular formula C27H19F5N2O5 and a molecular weight of 546.45 g/mol. Its IUPAC name is (4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126053851
• Molecular Formula: C27H19F5N2O5
• Molecular Weight: 546.45 g/mol
• Exact Mass: 546.12
• IUPAC Name: (4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: CCOc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H19F5N2O5/c1-3-36-19-9-14(4-6-17(19)37-11-15-5-7-18-20(10-15)39-12-38-18)8-16-13(2)33-34(27(16)35)26-24(31)22(29)21(28)23(30)25(26)32/h4-10H,3,11-12H2,1-2H3/b16-8+
• InChIKey: MOCOHPBKTOMZSK-LZYBPNLTSA-N
• XLogP: 5.89
• TPSA: 69.59 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.45
LogP ≤ 5	5.89
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'}

Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126053851) is (4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

What is the SMILES notation for (4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The canonical SMILES for (4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is CCOc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OCc1ccc2c(c1)OCO2.

What is the InChIKey of (4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is MOCOHPBKTOMZSK-LZYBPNLTSA-N. The full InChI is InChI=1S/C27H19F5N2O5/c1-3-36-19-9-14(4-6-17(19)37-11-15-5-7-18-20(10-15)39-12-38-18)8-16-13(2)33-34(27(16)35)26-24(31)22(29)21(28)23(30)25(26)32/h4-10H,3,11-12H2,1-2H3/b16-8+.

What are the key properties of (4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

(4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 546.45 g/mol, XLogP of 5.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-(1,3-benzodioxol-5-ylmethoxy)-3-ethoxyphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126053851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).