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

C16H19N5O2 — CID 175800553

IUPAC4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC=CC(=O)N1CCC(CNc2c(C(N)=O)cnn3cccc23)C1
InChIInChI=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)
InChIKeyCYQFICBIOFZBGV-UHFFFAOYSA-N
MW313.36 g/mol
LogP0.88
Rot. Bonds5

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 Name4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide
PubChem CID175800553
Molecular FormulaC16H19N5O2
Molecular Weight313.36 g/mol
Exact Mass313.15
IUPAC Name4-[(1-prop-2-enoylpyrrolidin-3-yl)methylamino]pyrrolo[1,2-b]pyridazine-3-carboxamide
SMILESC=CC(=O)N1CCC(CNc2c(C(N)=O)cnn3cccc23)C1
InChIInChI=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)
InChIKeyCYQFICBIOFZBGV-UHFFFAOYSA-N
XLogP0.88
TPSA92.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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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).