1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

C13H16ClN3O3 — CID 22169730

IUPAC1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCC1(C)CC(C(=O)O)n2c1c(Cl)nc(NC1CC1)c2=O
InChIInChI=1S/C13H16ClN3O3/c1-13(2)5-7(12(19)20)17-8(13)9(14)16-10(11(17)18)15-6-3-4-6/h6-7H,3-5H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyZTEQLZQJJBWDIL-UHFFFAOYSA-N
MW297.74 g/mol
LogP1.78
Rot. Bonds3

About 1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid

1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 22169730) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is 1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID22169730
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCC1(C)CC(C(=O)O)n2c1c(Cl)nc(NC1CC1)c2=O
InChIInChI=1S/C13H16ClN3O3/c1-13(2)5-7(12(19)20)17-8(13)9(14)16-10(11(17)18)15-6-3-4-6/h6-7H,3-5H2,1-2H3,(H,15,16)(H,19,20)
InChIKeyZTEQLZQJJBWDIL-UHFFFAOYSA-N
XLogP1.78
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of 1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 22169730) is 1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is CC1(C)CC(C(=O)O)n2c1c(Cl)nc(NC1CC1)c2=O.
What is the InChIKey of 1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is ZTEQLZQJJBWDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c1-13(2)5-7(12(19)20)17-8(13)9(14)16-10(11(17)18)15-6-3-4-6/h6-7H,3-5H2,1-2H3,(H,15,16)(H,19,20).
What are the key properties of 1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid?
1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 1.78, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-(cyclopropylamino)-8,8-dimethyl-4-oxo-6,7-dihydropyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 22169730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).