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

C22H21N5O4 — CID 123601912

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

methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(methylamino)pyrazolo[4,3-c]pyridine-3-carboxylate (PubChem CID 123601912) has the molecular formula C22H21N5O4 and a molecular weight of 419.44 g/mol. Its IUPAC name is methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(methylamino)pyrazolo[4,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(methylamino)pyrazolo[4,3-c]pyridine-3-carboxylate
• PubChem CID: 123601912
• Molecular Formula: C22H21N5O4
• Molecular Weight: 419.44 g/mol
• Exact Mass: 419.16
• IUPAC Name: methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(methylamino)pyrazolo[4,3-c]pyridine-3-carboxylate
• SMILES: CNc1nccc2c1c(C(=O)OC)nn2-c1cccc(C#CC2(O)CCN(C)C2=O)c1
• InChI: InChI=1S/C22H21N5O4/c1-23-19-17-16(8-11-24-19)27(25-18(17)20(28)31-3)15-6-4-5-14(13-15)7-9-22(30)10-12-26(2)21(22)29/h4-6,8,11,13,30H,10,12H2,1-3H3,(H,23,24)
• InChIKey: ZGNVSEGVQHEMPZ-UHFFFAOYSA-N
• XLogP: 1.19
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.44
LogP ≤ 5	1.19
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 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(methylamino)pyrazolo[4,3-c]pyridine-3-carboxylate?

The IUPAC name of methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(methylamino)pyrazolo[4,3-c]pyridine-3-carboxylate (CID 123601912) is methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(methylamino)pyrazolo[4,3-c]pyridine-3-carboxylate.

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

The canonical SMILES for methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(methylamino)pyrazolo[4,3-c]pyridine-3-carboxylate is CNc1nccc2c1c(C(=O)OC)nn2-c1cccc(C#CC2(O)CCN(C)C2=O)c1.

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

The InChIKey is ZGNVSEGVQHEMPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O4/c1-23-19-17-16(8-11-24-19)27(25-18(17)20(28)31-3)15-6-4-5-14(13-15)7-9-22(30)10-12-26(2)21(22)29/h4-6,8,11,13,30H,10,12H2,1-3H3,(H,23,24).

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

methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(methylamino)pyrazolo[4,3-c]pyridine-3-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 1.19, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[3-[2-(3-hydroxy-1-methyl-2-oxopyrrolidin-3-yl)ethynyl]phenyl]-4-(methylamino)pyrazolo[4,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 123601912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).