ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide

C40H39N7O9 — CID 158851091

About ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide

ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide (PubChem CID 158851091) has the molecular formula C40H39N7O9 and a molecular weight of 761.79 g/mol. Its IUPAC name is ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide.

Molecular Properties

• Compound Name: ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide
• PubChem CID: 158851091
• Molecular Formula: C40H39N7O9
• Molecular Weight: 761.79 g/mol
• Exact Mass: 761.28
• IUPAC Name: ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide
• SMILES: CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1COC2.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3COC4)c2)C1=O
• InChI: InChI=1S/C21H21N3O5.C19H18N4O4/c1-3-29-19(25)18-16-12-28-13-17(16)24(22-18)15-6-4-5-14(11-15)7-8-21(27)9-10-23(2)20(21)26;1-22-8-7-19(26,18(22)25)6-5-12-3-2-4-13(9-12)23-15-11-27-10-14(15)16(21-23)17(20)24/h4-6,11,27H,3,9-10,12-13H2,1-2H3;2-4,9,26H,7-8,10-11H2,1H3,(H2,20,24)/t21-;19-/m00/s1
• InChIKey: IZLMXBDMHVQCIZ-UKXIYRFWSA-N
• XLogP: 0.97
• TPSA: 204.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.79
LogP ≤ 5	0.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide?

The IUPAC name of ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide (CID 158851091) is ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide.

What is the SMILES notation for ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide?

The canonical SMILES for ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide is CCOC(=O)c1nn(-c2cccc(C#C[C@]3(O)CCN(C)C3=O)c2)c2c1COC2.CN1CC[C@@](O)(C#Cc2cccc(-n3nc(C(N)=O)c4c3COC4)c2)C1=O.

What is the InChIKey of ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide?

The InChIKey is IZLMXBDMHVQCIZ-UKXIYRFWSA-N. The full InChI is InChI=1S/C21H21N3O5.C19H18N4O4/c1-3-29-19(25)18-16-12-28-13-17(16)24(22-18)15-6-4-5-14(11-15)7-8-21(27)9-10-23(2)20(21)26;1-22-8-7-19(26,18(22)25)6-5-12-3-2-4-13(9-12)23-15-11-27-10-14(15)16(21-23)17(20)24/h4-6,11,27H,3,9-10,12-13H2,1-2H3;2-4,9,26H,7-8,10-11H2,1H3,(H2,20,24)/t21-;19-/m00/s1.

What are the key properties of ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide?

ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide has a molecular weight of 761.79 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxylate;1-[3-[2-[(3R)-3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl]ethynyl]phenyl]-4,6-dihydrofuro[3,4-d]pyrazole-3-carboxamide is sourced from PubChem (CID 158851091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).