4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C₁₆H₁₉N₅O₂ — CID 175800553

About 4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 175800553) has the molecular formula C₁₆H₁₉N₅O₂ and a molecular weight of 313.36 g/mol. Its IUPAC name is 4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 175800553
• Molecular Formula: C₁₆H₁₉N₅O₂
• Molecular Weight: 313.36 g/mol
• Exact Mass: 313.15
• IUPAC Name: 4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: C=CC(=O)N1CCC(CNc2c(C(N)=O)cnn3cccc23)C1
• InChI: InChI=1S/C16H19N5O2/c1-2-14(22)20-7-5-11(10-20)8-18-15-12(16(17)23)9-19-21-6-3-4-13(15)21/h2-4,6,9,11,18H,1,5,7-8,10H2,(H2,17,23)
• InChIKey: CYQFICBIOFZBGV-UHFFFAOYSA-N
• XLogP: 0.88
• TPSA: 92.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	313.36
LogP ≤ 5	0.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 175800553) is 4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide is C=CC(=O)N1CCC(CNc2c(C(N)=O)cnn3cccc23)C1.

What is the InChIKey of 4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is CYQFICBIOFZBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5O2/c1-2-14(22)20-7-5-11(10-20)8-18-15-12(16(17)23)9-19-21-6-3-4-13(15)21/h2-4,6,9,11,18H,1,5,7-8,10H2,(H2,17,23).

What are the key properties of 4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 313.36 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 175800553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 175800553 — identifiers, structure, computed properties (public domain)

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