4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one

C14H15N3O2 — CID 87183626

IUPAC4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one
SMILESC#Cc1nc(C)n(-c2ccn(CCO)c(=O)c2)c1C
InChIInChI=1S/C14H15N3O2/c1-4-13-10(2)17(11(3)15-13)12-5-6-16(7-8-18)14(19)9-12/h1,5-6,9,18H,7-8H2,2-3H3
InChIKeyBAPOFVIDOQBYPS-UHFFFAOYSA-N
MW257.29 g/mol
LogP0.62
Rot. Bonds3

About 4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one

4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one (PubChem CID 87183626) has the molecular formula C14H15N3O2 and a molecular weight of 257.29 g/mol. Its IUPAC name is 4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one.

Molecular Properties

Compound Name4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one
PubChem CID87183626
Molecular FormulaC14H15N3O2
Molecular Weight257.29 g/mol
Exact Mass257.12
IUPAC Name4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one
SMILESC#Cc1nc(C)n(-c2ccn(CCO)c(=O)c2)c1C
InChIInChI=1S/C14H15N3O2/c1-4-13-10(2)17(11(3)15-13)12-5-6-16(7-8-18)14(19)9-12/h1,5-6,9,18H,7-8H2,2-3H3
InChIKeyBAPOFVIDOQBYPS-UHFFFAOYSA-N
XLogP0.62
TPSA60.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one?
The IUPAC name of 4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one (CID 87183626) is 4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one.
What is the SMILES notation for 4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one?
The canonical SMILES for 4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one is C#Cc1nc(C)n(-c2ccn(CCO)c(=O)c2)c1C.
What is the InChIKey of 4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one?
The InChIKey is BAPOFVIDOQBYPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O2/c1-4-13-10(2)17(11(3)15-13)12-5-6-16(7-8-18)14(19)9-12/h1,5-6,9,18H,7-8H2,2-3H3.
What are the key properties of 4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one?
4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one has a molecular weight of 257.29 g/mol, XLogP of 0.62, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-ethynyl-2,5-dimethylimidazol-1-yl)-1-(2-hydroxyethyl)pyridin-2-one is sourced from PubChem (CID 87183626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).