methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate

C21H19N5O4 — CID 123511805

About methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate

methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 123511805) has the molecular formula C21H19N5O4 and a molecular weight of 405.41 g/mol. Its IUPAC name is methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
• PubChem CID: 123511805
• Molecular Formula: C21H19N5O4
• Molecular Weight: 405.41 g/mol
• Exact Mass: 405.14
• IUPAC Name: methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate
• SMILES: COC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2ccnc(N)c12
• InChI: InChI=1S/C21H19N5O4/c1-25-11-9-21(29,20(25)28)8-6-13-4-3-5-14(12-13)26-15-7-10-23-18(22)16(15)17(24-26)19(27)30-2/h3-5,7,10,12,29H,9,11H2,1-2H3,(H2,22,23)
• InChIKey: NKQYQPFZMPRJJG-UHFFFAOYSA-N
• XLogP: 0.73
• TPSA: 123.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.41
LogP ≤ 5	0.73
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 methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate (CID 123511805) is methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate.

What is the SMILES notation for methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

The canonical SMILES for methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate is COC(=O)c1nn(-c2cccc(C#CC3(O)CCN(C)C3=O)c2)c2ccnc(N)c12.

What is the InChIKey of methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

The InChIKey is NKQYQPFZMPRJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N5O4/c1-25-11-9-21(29,20(25)28)8-6-13-4-3-5-14(12-13)26-15-7-10-23-18(22)16(15)17(24-26)19(27)30-2/h3-5,7,10,12,29H,9,11H2,1-2H3,(H2,22,23).

What are the key properties of methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate?

methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 405.41 g/mol, XLogP of 0.73, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-amino-1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 123511805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).