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

C26H26N6O4 — CID 123816194

About ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-2-yl-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-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 123816194) has the molecular formula C26H26N6O4 and a molecular weight of 486.53 g/mol. Its IUPAC name is ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-2-yl-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-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate
• PubChem CID: 123816194
• Molecular Formula: C26H26N6O4
• Molecular Weight: 486.53 g/mol
• Exact Mass: 486.20
• IUPAC Name: ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-2-yl-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(c1ncccn1)CC2
• InChI: InChI=1S/C26H26N6O4/c1-3-36-23(33)22-20-17-31(25-27-12-5-13-28-25)14-9-21(20)32(29-22)19-7-4-6-18(16-19)8-10-26(35)11-15-30(2)24(26)34/h4-7,12-13,16,35H,3,9,11,14-15,17H2,1-2H3
• InChIKey: CKJIGZCKWHAKSM-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 113.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.53
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-pyrimidin-2-yl-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-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate (CID 123816194) is ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-2-yl-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-pyrimidin-2-yl-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-pyrimidin-2-yl-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(c1ncccn1)CC2.

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

The InChIKey is CKJIGZCKWHAKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O4/c1-3-36-23(33)22-20-17-31(25-27-12-5-13-28-25)14-9-21(20)32(29-22)19-7-4-6-18(16-19)8-10-26(35)11-15-30(2)24(26)34/h4-7,12-13,16,35H,3,9,11,14-15,17H2,1-2H3.

What are the key properties of ethyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-5-pyrimidin-2-yl-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-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 486.53 g/mol, XLogP of 1.35, 4 rotatable bonds, 1 hydrogen bond donors, and 9 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-pyrimidin-2-yl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 123816194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).