(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one

C₂₁H₁₆F₂N₂O₂ — CID 122414189

About (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one

(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one (PubChem CID 122414189) has the molecular formula C₂₁H₁₆F₂N₂O₂ and a molecular weight of 366.37 g/mol. Its IUPAC name is (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one.

Molecular Properties

• Compound Name: (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one
• PubChem CID: 122414189
• Molecular Formula: C₂₁H₁₆F₂N₂O₂
• Molecular Weight: 366.37 g/mol
• Exact Mass: 366.12
• IUPAC Name: (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one
• SMILES: COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(F)c(F)c3)n[nH]1)C2
• InChI: InChI=1S/C21H16F2N2O2/c1-11-5-16-13(9-20(11)27-2)6-14(21(16)26)7-15-10-19(25-24-15)12-3-4-17(22)18(23)8-12/h3-5,7-10H,6H2,1-2H3,(H,24,25)/b14-7+
• InChIKey: MWJVQSGIDFSCRY-VGOFMYFVSA-N
• XLogP: 4.49
• TPSA: 54.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.37
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?

The IUPAC name of (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one (CID 122414189) is (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one.

What is the SMILES notation for (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?

The canonical SMILES for (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one is COc1cc2c(cc1C)C(=O)/C(=C/c1cc(-c3ccc(F)c(F)c3)n[nH]1)C2.

What is the InChIKey of (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?

The InChIKey is MWJVQSGIDFSCRY-VGOFMYFVSA-N. The full InChI is InChI=1S/C21H16F2N2O2/c1-11-5-16-13(9-20(11)27-2)6-14(21(16)26)7-15-10-19(25-24-15)12-3-4-17(22)18(23)8-12/h3-5,7-10H,6H2,1-2H3,(H,24,25)/b14-7+.

What are the key properties of (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one?

(2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one has a molecular weight of 366.37 g/mol, XLogP of 4.49, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[3-(3,4-difluorophenyl)-1H-pyrazol-5-yl]methylidene]-5-methoxy-6-methyl-3H-inden-1-one is sourced from PubChem (CID 122414189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122414189 — identifiers, structure, computed properties (public domain)

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