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

C20H15F5N2O — CID 126045197

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

(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrazol-3-one (PubChem CID 126045197) has the molecular formula C20H15F5N2O and a molecular weight of 394.34 g/mol. Its IUPAC name is (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrazol-3-one.

Molecular Properties

• Compound Name: (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrazol-3-one
• PubChem CID: 126045197
• Molecular Formula: C20H15F5N2O
• Molecular Weight: 394.34 g/mol
• Exact Mass: 394.11
• IUPAC Name: (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrazol-3-one
• SMILES: CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(C(C)C)cc1
• InChI: InChI=1S/C20H15F5N2O/c1-9(2)12-6-4-11(5-7-12)8-13-10(3)26-27(20(13)28)19-17(24)15(22)14(21)16(23)18(19)25/h4-9H,1-3H3/b13-8+
• InChIKey: PHDQRKLLGLDGSB-MDWZMJQESA-N
• XLogP: 5.31
• TPSA: 32.67 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	394.34
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrazol-3-one?

The IUPAC name of (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrazol-3-one (CID 126045197) is (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrazol-3-one.

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

The canonical SMILES for (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrazol-3-one is CC1=NN(c2c(F)c(F)c(F)c(F)c2F)C(=O)/C1=C/c1ccc(C(C)C)cc1.

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

The InChIKey is PHDQRKLLGLDGSB-MDWZMJQESA-N. The full InChI is InChI=1S/C20H15F5N2O/c1-9(2)12-6-4-11(5-7-12)8-13-10(3)26-27(20(13)28)19-17(24)15(22)14(21)16(23)18(19)25/h4-9H,1-3H3/b13-8+.

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

(4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrazol-3-one has a molecular weight of 394.34 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)-4-[(4-propan-2-ylphenyl)methylidene]pyrazol-3-one is sourced from PubChem (CID 126045197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).