1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one

C₁₇H₂₀N₄O₃ — CID 154799653

About 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one

1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one (PubChem CID 154799653) has the molecular formula C₁₇H₂₀N₄O₃ and a molecular weight of 328.37 g/mol. Its IUPAC name is 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one
• PubChem CID: 154799653
• Molecular Formula: C₁₇H₂₀N₄O₃
• Molecular Weight: 328.37 g/mol
• Exact Mass: 328.15
• IUPAC Name: 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one
• SMILES: COc1ccccc1C(C)=CC(=O)N1CCC(O)(c2cn[nH]n2)C1
• InChI: InChI=1S/C17H20N4O3/c1-12(13-5-3-4-6-14(13)24-2)9-16(22)21-8-7-17(23,11-21)15-10-18-20-19-15/h3-6,9-10,23H,7-8,11H2,1-2H3,(H,18,19,20)
• InChIKey: OEROJBSVBIMBAG-UHFFFAOYSA-N
• XLogP: 1.34
• TPSA: 91.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	328.37
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one?

The IUPAC name of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one (CID 154799653) is 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one.

What is the SMILES notation for 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one?

The canonical SMILES for 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one is COc1ccccc1C(C)=CC(=O)N1CCC(O)(c2cn[nH]n2)C1.

What is the InChIKey of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one?

The InChIKey is OEROJBSVBIMBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-12(13-5-3-4-6-14(13)24-2)9-16(22)21-8-7-17(23,11-21)15-10-18-20-19-15/h3-6,9-10,23H,7-8,11H2,1-2H3,(H,18,19,20).

What are the key properties of 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one?

1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one has a molecular weight of 328.37 g/mol, XLogP of 1.34, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-hydroxy-3-(2H-triazol-4-yl)pyrrolidin-1-yl]-3-(2-methoxyphenyl)but-2-en-1-one is sourced from PubChem (CID 154799653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154799653 — identifiers, structure, computed properties (public domain)

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