4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one

C18H17N3O — CID 53493898

IUPAC4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one
SMILESCC1(C)CC(=O)N(c2ccc(C#Cc3ccccc3)nn2)C1
InChIInChI=1S/C18H17N3O/c1-18(2)12-17(22)21(13-18)16-11-10-15(19-20-16)9-8-14-6-4-3-5-7-14/h3-7,10-11H,12-13H2,1-2H3
InChIKeyLDPYGSGCEMTKOA-UHFFFAOYSA-N
MW291.35 g/mol
LogP2.64
Rot. Bonds1

About 4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one

4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one (PubChem CID 53493898) has the molecular formula C18H17N3O and a molecular weight of 291.35 g/mol. Its IUPAC name is 4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one
PubChem CID53493898
Molecular FormulaC18H17N3O
Molecular Weight291.35 g/mol
Exact Mass291.14
IUPAC Name4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one
SMILESCC1(C)CC(=O)N(c2ccc(C#Cc3ccccc3)nn2)C1
InChIInChI=1S/C18H17N3O/c1-18(2)12-17(22)21(13-18)16-11-10-15(19-20-16)9-8-14-6-4-3-5-7-14/h3-7,10-11H,12-13H2,1-2H3
InChIKeyLDPYGSGCEMTKOA-UHFFFAOYSA-N
XLogP2.64
TPSA46.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one?
The IUPAC name of 4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one (CID 53493898) is 4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one.
What is the SMILES notation for 4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one?
The canonical SMILES for 4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one is CC1(C)CC(=O)N(c2ccc(C#Cc3ccccc3)nn2)C1.
What is the InChIKey of 4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one?
The InChIKey is LDPYGSGCEMTKOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O/c1-18(2)12-17(22)21(13-18)16-11-10-15(19-20-16)9-8-14-6-4-3-5-7-14/h3-7,10-11H,12-13H2,1-2H3.
What are the key properties of 4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one?
4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one has a molecular weight of 291.35 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-1-[6-(2-phenylethynyl)pyridazin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 53493898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).