2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid

C14H15N3O4 — CID 155089880

IUPAC2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESO=Cc1ccc(N2CC3CN(C(=O)O)CCN3C2=O)cc1
InChIInChI=1S/C14H15N3O4/c18-9-10-1-3-11(4-2-10)17-8-12-7-15(14(20)21)5-6-16(12)13(17)19/h1-4,9,12H,5-8H2,(H,20,21)
InChIKeyZWGONZOVFSBFTC-UHFFFAOYSA-N
MW289.29 g/mol
LogP1.10
Rot. Bonds2

About 2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid

2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid (PubChem CID 155089880) has the molecular formula C14H15N3O4 and a molecular weight of 289.29 g/mol. Its IUPAC name is 2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid.

Molecular Properties

Compound Name2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
PubChem CID155089880
Molecular FormulaC14H15N3O4
Molecular Weight289.29 g/mol
Exact Mass289.11
IUPAC Name2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid
SMILESO=Cc1ccc(N2CC3CN(C(=O)O)CCN3C2=O)cc1
InChIInChI=1S/C14H15N3O4/c18-9-10-1-3-11(4-2-10)17-8-12-7-15(14(20)21)5-6-16(12)13(17)19/h1-4,9,12H,5-8H2,(H,20,21)
InChIKeyZWGONZOVFSBFTC-UHFFFAOYSA-N
XLogP1.10
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The IUPAC name of 2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid (CID 155089880) is 2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid.
What is the SMILES notation for 2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The canonical SMILES for 2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid is O=Cc1ccc(N2CC3CN(C(=O)O)CCN3C2=O)cc1.
What is the InChIKey of 2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
The InChIKey is ZWGONZOVFSBFTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O4/c18-9-10-1-3-11(4-2-10)17-8-12-7-15(14(20)21)5-6-16(12)13(17)19/h1-4,9,12H,5-8H2,(H,20,21).
What are the key properties of 2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid?
2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid has a molecular weight of 289.29 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-formylphenyl)-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxylic acid is sourced from PubChem (CID 155089880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).