2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one

C₁₈H₂₀N₂O₂ — CID 66667468

About 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one

2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one (PubChem CID 66667468) has the molecular formula C₁₈H₂₀N₂O₂ and a molecular weight of 296.37 g/mol. Its IUPAC name is 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one.

Molecular Properties

• Compound Name: 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one
• PubChem CID: 66667468
• Molecular Formula: C₁₈H₂₀N₂O₂
• Molecular Weight: 296.37 g/mol
• Exact Mass: 296.15
• IUPAC Name: 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one
• SMILES: C=CCC1CCc2nn(Cc3ccc(OC)cc3)cc2C1=O
• InChI: InChI=1S/C18H20N2O2/c1-3-4-14-7-10-17-16(18(14)21)12-20(19-17)11-13-5-8-15(22-2)9-6-13/h3,5-6,8-9,12,14H,1,4,7,10-11H2,2H3
• InChIKey: ABBHLZSOBLCMKB-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 44.12 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	296.37
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one?

The IUPAC name of 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one (CID 66667468) is 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one.

What is the SMILES notation for 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one?

The canonical SMILES for 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one is C=CCC1CCc2nn(Cc3ccc(OC)cc3)cc2C1=O.

What is the InChIKey of 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one?

The InChIKey is ABBHLZSOBLCMKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2/c1-3-4-14-7-10-17-16(18(14)21)12-20(19-17)11-13-5-8-15(22-2)9-6-13/h3,5-6,8-9,12,14H,1,4,7,10-11H2,2H3.

What are the key properties of 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one?

2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one has a molecular weight of 296.37 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-methoxyphenyl)methyl]-5-prop-2-enyl-6,7-dihydro-5H-indazol-4-one is sourced from PubChem (CID 66667468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 66667468 — identifiers, structure, computed properties (public domain)

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