(4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one

C₁₅H₁₄N₂O₃ — CID 50883796

About (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one

(4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one (PubChem CID 50883796) has the molecular formula C₁₅H₁₄N₂O₃ and a molecular weight of 270.29 g/mol. Its IUPAC name is (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one.

Molecular Properties

• Compound Name: (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one
• PubChem CID: 50883796
• Molecular Formula: C₁₅H₁₄N₂O₃
• Molecular Weight: 270.29 g/mol
• Exact Mass: 270.10
• IUPAC Name: (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one
• SMILES: C#CCOc1ccc(/C=C2\C(=O)NN=C2C)cc1OC
• InChI: InChI=1S/C15H14N2O3/c1-4-7-20-13-6-5-11(9-14(13)19-3)8-12-10(2)16-17-15(12)18/h1,5-6,8-9H,7H2,2-3H3,(H,17,18)/b12-8-
• InChIKey: LECMJDTUFOHESC-WQLSENKSSA-N
• XLogP: 1.60
• TPSA: 59.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	270.29
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_A(201)', '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-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one?

The IUPAC name of (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one (CID 50883796) is (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one.

What is the SMILES notation for (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one?

The canonical SMILES for (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one is C#CCOc1ccc(/C=C2\C(=O)NN=C2C)cc1OC.

What is the InChIKey of (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one?

The InChIKey is LECMJDTUFOHESC-WQLSENKSSA-N. The full InChI is InChI=1S/C15H14N2O3/c1-4-7-20-13-6-5-11(9-14(13)19-3)8-12-10(2)16-17-15(12)18/h1,5-6,8-9H,7H2,2-3H3,(H,17,18)/b12-8-.

What are the key properties of (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one?

(4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one has a molecular weight of 270.29 g/mol, XLogP of 1.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[(3-methoxy-4-prop-2-ynoxyphenyl)methylidene]-3-methyl-1H-pyrazol-5-one is sourced from PubChem (CID 50883796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 50883796 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.