(4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

C20H10ClF5N2O2 — CID 126046221

About (4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one

(4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (PubChem CID 126046221) has the molecular formula C20H10ClF5N2O2 and a molecular weight of 440.76 g/mol. Its IUPAC name is (4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

Molecular Properties

• Compound Name: (4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• PubChem CID: 126046221
• Molecular Formula: C20H10ClF5N2O2
• Molecular Weight: 440.76 g/mol
• Exact Mass: 440.04
• IUPAC Name: (4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
• SMILES: C#CCOc1ccc(Cl)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C
• InChI: InChI=1S/C20H10ClF5N2O2/c1-3-6-30-13-5-4-11(21)7-10(13)8-12-9(2)27-28(20(12)29)19-17(25)15(23)14(22)16(24)18(19)26/h1,4-5,7-8H,6H2,2H3/b12-8-
• InChIKey: SDZNRKNZDMEJOZ-WQLSENKSSA-N
• XLogP: 4.85
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.76
LogP ≤ 5	4.85
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The IUPAC name of (4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one (CID 126046221) is (4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one.

What is the SMILES notation for (4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The canonical SMILES for (4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is C#CCOc1ccc(Cl)cc1/C=C1\C(=O)N(c2c(F)c(F)c(F)c(F)c2F)N=C1C.

What is the InChIKey of (4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

The InChIKey is SDZNRKNZDMEJOZ-WQLSENKSSA-N. The full InChI is InChI=1S/C20H10ClF5N2O2/c1-3-6-30-13-5-4-11(21)7-10(13)8-12-9(2)27-28(20(12)29)19-17(25)15(23)14(22)16(24)18(19)26/h1,4-5,7-8H,6H2,2H3/b12-8-.

What are the key properties of (4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one?

(4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one has a molecular weight of 440.76 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(5-chloro-2-prop-2-ynoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one is sourced from PubChem (CID 126046221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).