2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile

C21H23N7O2 — CID 137049530

About 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile

2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile (PubChem CID 137049530) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile.

Molecular Properties

• Compound Name: 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile
• PubChem CID: 137049530
• Molecular Formula: C21H23N7O2
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.19
• IUPAC Name: 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile
• SMILES: C=CCC(C#N)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1
• InChI: InChI=1S/C21H23N7O2/c1-3-5-16(12-22)15-7-10-26(11-8-15)20(30)17-13-23-28(14(17)2)21-24-19(29)18-6-4-9-27(18)25-21/h3-4,6,9,13,15-16H,1,5,7-8,10-11H2,2H3,(H,24,25,29)
• InChIKey: QGMPLAPJBZATBS-UHFFFAOYSA-N
• XLogP: 2.08
• TPSA: 112.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	2.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile?

The IUPAC name of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile (CID 137049530) is 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile.

What is the SMILES notation for 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile?

The canonical SMILES for 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile is C=CCC(C#N)C1CCN(C(=O)c2cnn(-c3nn4cccc4c(=O)[nH]3)c2C)CC1.

What is the InChIKey of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile?

The InChIKey is QGMPLAPJBZATBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-3-5-16(12-22)15-7-10-26(11-8-15)20(30)17-13-23-28(14(17)2)21-24-19(29)18-6-4-9-27(18)25-21/h3-4,6,9,13,15-16H,1,5,7-8,10-11H2,2H3,(H,24,25,29).

What are the key properties of 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile?

2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile has a molecular weight of 405.46 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[5-methyl-1-(4-oxo-3H-pyrrolo[2,1-f][1,2,4]triazin-2-yl)pyrazole-4-carbonyl]piperidin-4-yl]pent-4-enenitrile is sourced from PubChem (CID 137049530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).