(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one

C₂₂H₂₀N₂O₃ — CID 122414171

About (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one

(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one (PubChem CID 122414171) has the molecular formula C₂₂H₂₀N₂O₃ and a molecular weight of 360.41 g/mol. Its IUPAC name is (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one.

Molecular Properties

• Compound Name: (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one
• PubChem CID: 122414171
• Molecular Formula: C₂₂H₂₀N₂O₃
• Molecular Weight: 360.41 g/mol
• Exact Mass: 360.15
• IUPAC Name: (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one
• SMILES: COc1cc(CO)cc(-c2cc(/C=C3\Cc4cc(C)ccc4C3=O)[nH]n2)c1
• InChI: InChI=1S/C22H20N2O3/c1-13-3-4-20-15(5-13)8-17(22(20)26)9-18-11-21(24-23-18)16-6-14(12-25)7-19(10-16)27-2/h3-7,9-11,25H,8,12H2,1-2H3,(H,23,24)/b17-9+
• InChIKey: XSBMRWMXBBGCID-RQZCQDPDSA-N
• XLogP: 3.71
• TPSA: 75.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	360.41
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one?

The IUPAC name of (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one (CID 122414171) is (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one.

What is the SMILES notation for (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one?

The canonical SMILES for (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one is COc1cc(CO)cc(-c2cc(/C=C3\Cc4cc(C)ccc4C3=O)[nH]n2)c1.

What is the InChIKey of (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one?

The InChIKey is XSBMRWMXBBGCID-RQZCQDPDSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-13-3-4-20-15(5-13)8-17(22(20)26)9-18-11-21(24-23-18)16-6-14(12-25)7-19(10-16)27-2/h3-7,9-11,25H,8,12H2,1-2H3,(H,23,24)/b17-9+.

What are the key properties of (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one?

(2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one has a molecular weight of 360.41 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E)-2-[[3-[3-(hydroxymethyl)-5-methoxyphenyl]-1H-pyrazol-5-yl]methylidene]-5-methyl-3H-inden-1-one is sourced from PubChem (CID 122414171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122414171 — identifiers, structure, computed properties (public domain)

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