2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one

C15H20N4O2 — CID 154763877

IUPAC2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one
SMILESC=CC(O)C(=O)N1CCc2nnc(N3CCCC3)cc2C1
InChIInChI=1S/C15H20N4O2/c1-2-13(20)15(21)19-8-5-12-11(10-19)9-14(17-16-12)18-6-3-4-7-18/h2,9,13,20H,1,3-8,10H2
InChIKeyULXAHBNYPYUEBV-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.51
Rot. Bonds3

About 2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one

2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one (PubChem CID 154763877) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one.

Molecular Properties

Compound Name2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one
PubChem CID154763877
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one
SMILESC=CC(O)C(=O)N1CCc2nnc(N3CCCC3)cc2C1
InChIInChI=1S/C15H20N4O2/c1-2-13(20)15(21)19-8-5-12-11(10-19)9-14(17-16-12)18-6-3-4-7-18/h2,9,13,20H,1,3-8,10H2
InChIKeyULXAHBNYPYUEBV-UHFFFAOYSA-N
XLogP0.51
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one?
The IUPAC name of 2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one (CID 154763877) is 2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one.
What is the SMILES notation for 2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one?
The canonical SMILES for 2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one is C=CC(O)C(=O)N1CCc2nnc(N3CCCC3)cc2C1.
What is the InChIKey of 2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one?
The InChIKey is ULXAHBNYPYUEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-2-13(20)15(21)19-8-5-12-11(10-19)9-14(17-16-12)18-6-3-4-7-18/h2,9,13,20H,1,3-8,10H2.
What are the key properties of 2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one?
2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one has a molecular weight of 288.35 g/mol, XLogP of 0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-(3-pyrrolidin-1-yl-7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl)but-3-en-1-one is sourced from PubChem (CID 154763877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).