2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone

C21H29N5O — CID 110242153

About 2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone

2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone (PubChem CID 110242153) has the molecular formula C21H29N5O and a molecular weight of 367.50 g/mol. Its IUPAC name is 2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 110242153
• Molecular Formula: C21H29N5O
• Molecular Weight: 367.50 g/mol
• Exact Mass: 367.24
• IUPAC Name: 2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone
• SMILES: CN(C)CCn1nc(C2CCN(C(=O)CC3C=CCC3)C2)c2cccnc21
• InChI: InChI=1S/C21H29N5O/c1-24(2)12-13-26-21-18(8-5-10-22-21)20(23-26)17-9-11-25(15-17)19(27)14-16-6-3-4-7-16/h3,5-6,8,10,16-17H,4,7,9,11-15H2,1-2H3
• InChIKey: TWKMNHQLEWHXQQ-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 54.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	367.50
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone (CID 110242153) is 2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone is CN(C)CCn1nc(C2CCN(C(=O)CC3C=CCC3)C2)c2cccnc21.

What is the InChIKey of 2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is TWKMNHQLEWHXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O/c1-24(2)12-13-26-21-18(8-5-10-22-21)20(23-26)17-9-11-25(15-17)19(27)14-16-6-3-4-7-16/h3,5-6,8,10,16-17H,4,7,9,11-15H2,1-2H3.

What are the key properties of 2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone?

2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 367.50 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopent-2-en-1-yl-1-[3-[1-[2-(dimethylamino)ethyl]pyrazolo[3,4-b]pyridin-3-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 110242153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).