ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate

C22H23N3O5 — CID 123769904

About ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate

ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate (PubChem CID 123769904) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate
• PubChem CID: 123769904
• Molecular Formula: C22H23N3O5
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.16
• IUPAC Name: ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1CCCO2
• InChI: InChI=1S/C22H23N3O5/c1-3-29-20(26)18-17-8-5-13-30-19(17)25(23-18)16-7-4-6-15(14-16)9-10-22(28)11-12-24(2)21(22)27/h4,6-7,14,28H,3,5,8,11-13H2,1-2H3
• InChIKey: RGRLABFQSLLPFO-UHFFFAOYSA-N
• XLogP: 1.32
• TPSA: 93.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	1.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate (CID 123769904) is ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate?

The canonical SMILES for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1CCCO2.

What is the InChIKey of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate?

The InChIKey is RGRLABFQSLLPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-29-20(26)18-17-8-5-13-30-19(17)25(23-18)16-7-4-6-15(14-16)9-10-22(28)11-12-24(2)21(22)27/h4,6-7,14,28H,3,5,8,11-13H2,1-2H3.

What are the key properties of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate?

ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate has a molecular weight of 409.44 g/mol, XLogP of 1.32, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5,6-dihydro-4H-pyrano[3,2-d]pyrazole-3-carboxylate is sourced from PubChem (CID 123769904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).