1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone

C26H25N5O — CID 159971708

About 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone

1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone (PubChem CID 159971708) has the molecular formula C26H25N5O and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone.

Molecular Properties

• Compound Name: 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
• PubChem CID: 159971708
• Molecular Formula: C26H25N5O
• Molecular Weight: 423.52 g/mol
• Exact Mass: 423.21
• IUPAC Name: 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone
• SMILES: C#Cc1ccc(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)cc1N1CCCC1
• InChI: InChI=1S/C26H25N5O/c1-4-19-7-8-20(14-23(19)31-9-5-6-10-31)22-13-21-11-18(15-27-26(21)28-22)12-24(32)25-16(2)17(3)29-30-25/h1,7-8,11,13-15H,5-6,9-10,12H2,2-3H3,(H,27,28)(H,29,30)
• InChIKey: NWVHXPDEQDDRAY-UHFFFAOYSA-N
• XLogP: 4.58
• TPSA: 77.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.52
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone?

The IUPAC name of 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone (CID 159971708) is 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone.

What is the SMILES notation for 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone?

The canonical SMILES for 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone is C#Cc1ccc(-c2cc3cc(CC(=O)c4n[nH]c(C)c4C)cnc3[nH]2)cc1N1CCCC1.

What is the InChIKey of 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone?

The InChIKey is NWVHXPDEQDDRAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O/c1-4-19-7-8-20(14-23(19)31-9-5-6-10-31)22-13-21-11-18(15-27-26(21)28-22)12-24(32)25-16(2)17(3)29-30-25/h1,7-8,11,13-15H,5-6,9-10,12H2,2-3H3,(H,27,28)(H,29,30).

What are the key properties of 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone?

1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone has a molecular weight of 423.52 g/mol, XLogP of 4.58, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4,5-dimethyl-1H-pyrazol-3-yl)-2-[2-(4-ethynyl-3-pyrrolidin-1-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 159971708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).