(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C27H18ClF5N2O2 — CID 126035985

About (4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126035985) has the molecular formula C27H18ClF5N2O2 and a molecular weight of 532.90 g/mol. Its IUPAC name is (4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126035985
• Molecular Formula: C27H18ClF5N2O2
• Molecular Weight: 532.90 g/mol
• Exact Mass: 532.10
• IUPAC Name: (4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C27H18ClF5N2O2/c1-3-4-17-11-16(7-10-20(17)37-13-15-5-8-18(28)9-6-15)12-19-14(2)34-35(27(19)36)26-24(32)22(30)21(29)23(31)25(26)33/h3,5-12H,1,4,13H2,2H3/b19-12+
• InChIKey: BLQPWVBWHUWOJB-XDHOZWIPSA-N
• XLogP: 7.15
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.90
LogP ≤ 5	7.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126035985) is (4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

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

The canonical SMILES for (4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is C=CCc1cc(/C=C2/C(=O)N(c3c(F)c(F)c(F)c(F)c3F)N=C2C)ccc1OCc1ccc(Cl)cc1.

What is the InChIKey of (4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is BLQPWVBWHUWOJB-XDHOZWIPSA-N. The full InChI is InChI=1S/C27H18ClF5N2O2/c1-3-4-17-11-16(7-10-20(17)37-13-15-5-8-18(28)9-6-15)12-19-14(2)34-35(27(19)36)26-24(32)22(30)21(29)23(31)25(26)33/h3,5-12H,1,4,13H2,2H3/b19-12+.

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

(4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 532.90 g/mol, XLogP of 7.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-4-[[4-[(4-chlorophenyl)methoxy]-3-prop-2-enylphenyl]methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126035985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).