2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid

C13H13N3O2 — CID 114161382

IUPAC2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid
SMILESC#CC(CC)Nc1nc2ccccn2c1C(=O)O
InChIInChI=1S/C13H13N3O2/c1-3-9(4-2)14-12-11(13(17)18)16-8-6-5-7-10(16)15-12/h1,5-9,14H,4H2,2H3,(H,17,18)
InChIKeyDAXIRYLMIHPJAB-UHFFFAOYSA-N
MW243.27 g/mol
LogP1.86
Rot. Bonds4

About 2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid

2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid (PubChem CID 114161382) has the molecular formula C13H13N3O2 and a molecular weight of 243.27 g/mol. Its IUPAC name is 2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid
PubChem CID114161382
Molecular FormulaC13H13N3O2
Molecular Weight243.27 g/mol
Exact Mass243.10
IUPAC Name2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid
SMILESC#CC(CC)Nc1nc2ccccn2c1C(=O)O
InChIInChI=1S/C13H13N3O2/c1-3-9(4-2)14-12-11(13(17)18)16-8-6-5-7-10(16)15-12/h1,5-9,14H,4H2,2H3,(H,17,18)
InChIKeyDAXIRYLMIHPJAB-UHFFFAOYSA-N
XLogP1.86
TPSA66.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.27
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid?
The IUPAC name of 2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid (CID 114161382) is 2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid?
The canonical SMILES for 2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid is C#CC(CC)Nc1nc2ccccn2c1C(=O)O.
What is the InChIKey of 2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid?
The InChIKey is DAXIRYLMIHPJAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O2/c1-3-9(4-2)14-12-11(13(17)18)16-8-6-5-7-10(16)15-12/h1,5-9,14H,4H2,2H3,(H,17,18).
What are the key properties of 2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid?
2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid has a molecular weight of 243.27 g/mol, XLogP of 1.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pent-1-yn-3-ylamino)imidazo[1,2-a]pyridine-3-carboxylic acid is sourced from PubChem (CID 114161382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).