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

C17H18ClN3O3 — CID 176974140

IUPAC3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCCC1CC(C(=O)O)n2c1c(Cl)nc(NCc1ccccc1)c2=O
InChIInChI=1S/C17H18ClN3O3/c1-2-11-8-12(17(23)24)21-13(11)14(18)20-15(16(21)22)19-9-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H,19,20)(H,23,24)
InChIKeyMCAAWVXYFJPYRL-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.03
Rot. Bonds5

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

3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid (PubChem CID 176974140) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is 3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid.

Molecular Properties

Compound Name3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
PubChem CID176974140
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC Name3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid
SMILESCCC1CC(C(=O)O)n2c1c(Cl)nc(NCc1ccccc1)c2=O
InChIInChI=1S/C17H18ClN3O3/c1-2-11-8-12(17(23)24)21-13(11)14(18)20-15(16(21)22)19-9-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H,19,20)(H,23,24)
InChIKeyMCAAWVXYFJPYRL-UHFFFAOYSA-N
XLogP3.03
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The IUPAC name of 3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid (CID 176974140) is 3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid.
What is the SMILES notation for 3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The canonical SMILES for 3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid is CCC1CC(C(=O)O)n2c1c(Cl)nc(NCc1ccccc1)c2=O.
What is the InChIKey of 3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
The InChIKey is MCAAWVXYFJPYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-2-11-8-12(17(23)24)21-13(11)14(18)20-15(16(21)22)19-9-10-6-4-3-5-7-10/h3-7,11-12H,2,8-9H2,1H3,(H,19,20)(H,23,24).
What are the key properties of 3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid?
3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid has a molecular weight of 347.80 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1-chloro-8-ethyl-4-oxo-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carboxylic acid is sourced from PubChem (CID 176974140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).