ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

C26H32N4O5 — CID 123428893

About ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate

ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 123428893) has the molecular formula C26H32N4O5 and a molecular weight of 480.57 g/mol. Its IUPAC name is ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
• PubChem CID: 123428893
• Molecular Formula: C26H32N4O5
• Molecular Weight: 480.57 g/mol
• Exact Mass: 480.24
• IUPAC Name: ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1CN(CC(C)(C)O)CC2
• InChI: InChI=1S/C26H32N4O5/c1-5-35-23(31)22-20-16-29(17-25(2,3)33)13-10-21(20)30(27-22)19-8-6-7-18(15-19)9-11-26(34)12-14-28(4)24(26)32/h6-8,15,33-34H,5,10,12-14,16-17H2,1-4H3
• InChIKey: RQSCLVKKYAHLOV-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 108.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.57
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 123428893) is ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is CCOC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2c1CN(CC(C)(C)O)CC2.

What is the InChIKey of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

The InChIKey is RQSCLVKKYAHLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O5/c1-5-35-23(31)22-20-16-29(17-25(2,3)33)13-10-21(20)30(27-22)19-8-6-7-18(15-19)9-11-26(34)12-14-28(4)24(26)32/h6-8,15,33-34H,5,10,12-14,16-17H2,1-4H3.

What are the key properties of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate?

ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 480.57 g/mol, XLogP of 1.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 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-(2-hydroxy-2-methylpropyl)-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 123428893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).