ethyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate

C21H20N4O5 — CID 159201163

About ethyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate

ethyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate (PubChem CID 159201163) has the molecular formula C21H20N4O5 and a molecular weight of 408.41 g/mol. Its IUPAC name is ethyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate
• PubChem CID: 159201163
• Molecular Formula: C21H20N4O5
• Molecular Weight: 408.41 g/mol
• Exact Mass: 408.14
• IUPAC Name: ethyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2cccc(C#C[C@@]3(O)CCN(C)C3=O)c2)c2c1CNC2=O
• InChI: InChI=1S/C21H20N4O5/c1-3-30-19(27)16-15-12-22-18(26)17(15)25(23-16)14-6-4-5-13(11-14)7-8-21(29)9-10-24(2)20(21)28/h4-6,11,29H,3,9-10,12H2,1-2H3,(H,22,26)/t21-/m1/s1
• InChIKey: ZSCTYNYKHUHFCH-OAQYLSRUSA-N
• XLogP: 0.24
• TPSA: 113.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	408.41
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	2
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-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate?

The IUPAC name of ethyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate (CID 159201163) is ethyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate.

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

The canonical SMILES for ethyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cccc(C#C[C@@]3(O)CCN(C)C3=O)c2)c2c1CNC2=O.

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

The InChIKey is ZSCTYNYKHUHFCH-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H20N4O5/c1-3-30-19(27)16-15-12-22-18(26)17(15)25(23-16)14-6-4-5-13(11-14)7-8-21(29)9-10-24(2)20(21)28/h4-6,11,29H,3,9-10,12H2,1-2H3,(H,22,26)/t21-/m1/s1.

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

ethyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate has a molecular weight of 408.41 g/mol, XLogP of 0.24, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[2-[(3S)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-6-oxo-4,5-dihydropyrrolo[3,4-d]pyrazole-3-carboxylate is sourced from PubChem (CID 159201163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).