1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid

C14H18ClN3O3 — CID 22169734

About 1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid

1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 22169734) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

• Compound Name: 1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
• PubChem CID: 22169734
• Molecular Formula: C14H18ClN3O3
• Molecular Weight: 311.77 g/mol
• Exact Mass: 311.10
• IUPAC Name: 1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
• SMILES: CCC1CC(C(=O)O)n2c1c(Cl)nc(NC1CCC1)c2=O
• InChI: InChI=1S/C14H18ClN3O3/c1-2-7-6-9(14(20)21)18-10(7)11(15)17-12(13(18)19)16-8-4-3-5-8/h7-9H,2-6H2,1H3,(H,16,17)(H,20,21)
• InChIKey: FNVUWFCKZKGNCT-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 84.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 21
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	311.77
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?

The IUPAC name of 1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 22169734) is 1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid.

What is the SMILES notation for 1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?

The canonical SMILES for 1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid is CCC1CC(C(=O)O)n2c1c(Cl)nc(NC1CCC1)c2=O.

What is the InChIKey of 1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?

The InChIKey is FNVUWFCKZKGNCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-2-7-6-9(14(20)21)18-10(7)11(15)17-12(13(18)19)16-8-4-3-5-8/h7-9H,2-6H2,1H3,(H,16,17)(H,20,21).

What are the key properties of 1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?

1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 311.77 g/mol, XLogP of 2.38, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-chloro-3-(cyclobutylamino)-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 22169734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).