5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid

C12H13ClN4O3 — CID 114919776

IUPAC5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCN3C(=O)NCC3C2)ncc1Cl
InChIInChI=1S/C12H13ClN4O3/c13-9-5-14-10(3-8(9)11(18)19)16-1-2-17-7(6-16)4-15-12(17)20/h3,5,7H,1-2,4,6H2,(H,15,20)(H,18,19)
InChIKeyDJGAVJMKCZATBO-UHFFFAOYSA-N
MW296.71 g/mol
LogP0.65
Rot. Bonds2

About 5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid

5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid (PubChem CID 114919776) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is 5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid.

Molecular Properties

Compound Name5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid
PubChem CID114919776
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Name5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid
SMILESO=C(O)c1cc(N2CCN3C(=O)NCC3C2)ncc1Cl
InChIInChI=1S/C12H13ClN4O3/c13-9-5-14-10(3-8(9)11(18)19)16-1-2-17-7(6-16)4-15-12(17)20/h3,5,7H,1-2,4,6H2,(H,15,20)(H,18,19)
InChIKeyDJGAVJMKCZATBO-UHFFFAOYSA-N
XLogP0.65
TPSA85.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-5-chloropyridine-4-carboxylic acid
CID 114919798
5-chloro-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-4-carboxylic acid
CID 114919777
5-chloro-2-(3-hydroxypyrrolidin-1-yl)pyridine-4-carboxylic acid
CID 114919590
2-(3-aminopyrrolidin-1-yl)-5-chloropyridine-4-carboxylic acid
CID 114919529
2-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-5-chloropyridine-4-carboxylic acid
CID 114919262
5-chloro-2-[3-(2-hydroxyethyl)piperidin-1-yl]pyridine-4-carboxylic acid
CID 107227689
4-bromo-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid
CID 79091572
2-amino-4-fluoro-5-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)benzoic acid
CID 79094464
7-(6-oxo-2-propan-2-yl-1H-pyrimidin-4-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 137009803
7-(6-oxo-1H-pyridazin-4-yl)-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-3-one
CID 114393184
5-chloro-2-(4-methyl-3-oxo-1,4-diazepan-1-yl)pyridine-4-carboxylic acid
CID 102889234
5-chloro-2-(3-ethoxypiperidin-1-yl)pyridine-4-carboxylic acid
CID 114919432

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid?
The IUPAC name of 5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid (CID 114919776) is 5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid.
What is the SMILES notation for 5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid?
The canonical SMILES for 5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid is O=C(O)c1cc(N2CCN3C(=O)NCC3C2)ncc1Cl.
What is the InChIKey of 5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid?
The InChIKey is DJGAVJMKCZATBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c13-9-5-14-10(3-8(9)11(18)19)16-1-2-17-7(6-16)4-15-12(17)20/h3,5,7H,1-2,4,6H2,(H,15,20)(H,18,19).
What are the key properties of 5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid?
5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid has a molecular weight of 296.71 g/mol, XLogP of 0.65, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)pyridine-4-carboxylic acid is sourced from PubChem (CID 114919776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).