5-(2-phenylethynyl)-1H-imidazole-4-carboxamide

C12H9N3O — CID 14986209

IUPAC5-(2-phenylethynyl)-1H-imidazole-4-carboxamide
SMILESNC(=O)c1nc[nH]c1C#Cc1ccccc1
InChIInChI=1S/C12H9N3O/c13-12(16)11-10(14-8-15-11)7-6-9-4-2-1-3-5-9/h1-5,8H,(H2,13,16)(H,14,15)
InChIKeyFOAXWEUPHCGORW-UHFFFAOYSA-N
MW211.22 g/mol
LogP0.91
Rot. Bonds1

About 5-(2-phenylethynyl)-1H-imidazole-4-carboxamide

5-(2-phenylethynyl)-1H-imidazole-4-carboxamide (PubChem CID 14986209) has the molecular formula C12H9N3O and a molecular weight of 211.22 g/mol. Its IUPAC name is 5-(2-phenylethynyl)-1H-imidazole-4-carboxamide.

Molecular Properties

Compound Name5-(2-phenylethynyl)-1H-imidazole-4-carboxamide
PubChem CID14986209
Molecular FormulaC12H9N3O
Molecular Weight211.22 g/mol
Exact Mass211.07
IUPAC Name5-(2-phenylethynyl)-1H-imidazole-4-carboxamide
SMILESNC(=O)c1nc[nH]c1C#Cc1ccccc1
InChIInChI=1S/C12H9N3O/c13-12(16)11-10(14-8-15-11)7-6-9-4-2-1-3-5-9/h1-5,8H,(H2,13,16)(H,14,15)
InChIKeyFOAXWEUPHCGORW-UHFFFAOYSA-N
XLogP0.91
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.91
H-Bond Donors ≤ 52
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-(2-phenylethynyl)-1H-imidazole-4-carboxamide?
The IUPAC name of 5-(2-phenylethynyl)-1H-imidazole-4-carboxamide (CID 14986209) is 5-(2-phenylethynyl)-1H-imidazole-4-carboxamide.
What is the SMILES notation for 5-(2-phenylethynyl)-1H-imidazole-4-carboxamide?
The canonical SMILES for 5-(2-phenylethynyl)-1H-imidazole-4-carboxamide is NC(=O)c1nc[nH]c1C#Cc1ccccc1.
What is the InChIKey of 5-(2-phenylethynyl)-1H-imidazole-4-carboxamide?
The InChIKey is FOAXWEUPHCGORW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O/c13-12(16)11-10(14-8-15-11)7-6-9-4-2-1-3-5-9/h1-5,8H,(H2,13,16)(H,14,15).
What are the key properties of 5-(2-phenylethynyl)-1H-imidazole-4-carboxamide?
5-(2-phenylethynyl)-1H-imidazole-4-carboxamide has a molecular weight of 211.22 g/mol, XLogP of 0.91, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-phenylethynyl)-1H-imidazole-4-carboxamide is sourced from PubChem (CID 14986209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).