5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one

C13H11ClFN3O — CID 114455194

IUPAC5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H11ClFN3O/c1-3-7(2)18-11(12(16)17-13(18)19)8-4-9(14)6-10(15)5-8/h1,4-7,11H,2H3,(H2,16,17,19)
InChIKeyDJBYAOJRBVINFL-UHFFFAOYSA-N
MW279.70 g/mol
LogP2.33
Rot. Bonds2

About 5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one

5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one (PubChem CID 114455194) has the molecular formula C13H11ClFN3O and a molecular weight of 279.70 g/mol. Its IUPAC name is 5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one.

Molecular Properties

Compound Name5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one
PubChem CID114455194
Molecular FormulaC13H11ClFN3O
Molecular Weight279.70 g/mol
Exact Mass279.06
IUPAC Name5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one
SMILESC#CC(C)N1C(=O)N=C(N)C1c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H11ClFN3O/c1-3-7(2)18-11(12(16)17-13(18)19)8-4-9(14)6-10(15)5-8/h1,4-7,11H,2H3,(H2,16,17,19)
InChIKeyDJBYAOJRBVINFL-UHFFFAOYSA-N
XLogP2.33
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.70
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one?
The IUPAC name of 5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one (CID 114455194) is 5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one.
What is the SMILES notation for 5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one?
The canonical SMILES for 5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one is C#CC(C)N1C(=O)N=C(N)C1c1cc(F)cc(Cl)c1.
What is the InChIKey of 5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one?
The InChIKey is DJBYAOJRBVINFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFN3O/c1-3-7(2)18-11(12(16)17-13(18)19)8-4-9(14)6-10(15)5-8/h1,4-7,11H,2H3,(H2,16,17,19).
What are the key properties of 5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one?
5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one has a molecular weight of 279.70 g/mol, XLogP of 2.33, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-but-3-yn-2-yl-4-(3-chloro-5-fluorophenyl)-4H-imidazol-2-one is sourced from PubChem (CID 114455194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).