4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

C₂₂H₂₀N₄O₃ — CID 134413572

About 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one

4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (PubChem CID 134413572) has the molecular formula C₂₂H₂₀N₄O₃ and a molecular weight of 388.43 g/mol. Its IUPAC name is 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
• PubChem CID: 134413572
• Molecular Formula: C₂₂H₂₀N₄O₃
• Molecular Weight: 388.43 g/mol
• Exact Mass: 388.15
• IUPAC Name: 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one
• SMILES: C=CC(=O)N1CC(N2Cc3c(O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1
• InChI: InChI=1S/C22H20N4O3/c1-3-20(28)25-9-14(10-25)26-11-17-15(22(26)29)6-13(7-19(17)27)21-12(2)4-5-18-16(21)8-23-24-18/h3-8,14,27H,1,9-11H2,2H3,(H,23,24)
• InChIKey: PUZBMMHMMYMGLJ-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 89.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	388.43
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The IUPAC name of 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one (CID 134413572) is 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one.

What is the SMILES notation for 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The canonical SMILES for 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is C=CC(=O)N1CC(N2Cc3c(O)cc(-c4c(C)ccc5[nH]ncc45)cc3C2=O)C1.

What is the InChIKey of 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

The InChIKey is PUZBMMHMMYMGLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O3/c1-3-20(28)25-9-14(10-25)26-11-17-15(22(26)29)6-13(7-19(17)27)21-12(2)4-5-18-16(21)8-23-24-18/h3-8,14,27H,1,9-11H2,2H3,(H,23,24).

What are the key properties of 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one?

4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one has a molecular weight of 388.43 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-6-(5-methyl-1H-indazol-4-yl)-2-(1-prop-2-enoylazetidin-3-yl)-3H-isoindol-1-one is sourced from PubChem (CID 134413572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 134413572 — identifiers, structure, computed properties (public domain)

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