3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid

C9H15N3O5S — CID 79092333

IUPAC3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C9H15N3O5S/c13-8(14)1-4-18(16,17)11-2-3-12-7(6-11)5-10-9(12)15/h7H,1-6H2,(H,10,15)(H,13,14)
InChIKeyBFWXVPSDEKMMSK-UHFFFAOYSA-N
MW277.30 g/mol
LogP-1.50
Rot. Bonds4

About 3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid

3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid (PubChem CID 79092333) has the molecular formula C9H15N3O5S and a molecular weight of 277.30 g/mol. Its IUPAC name is 3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid.

Molecular Properties

Compound Name3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid
PubChem CID79092333
Molecular FormulaC9H15N3O5S
Molecular Weight277.30 g/mol
Exact Mass277.07
IUPAC Name3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid
SMILESO=C(O)CCS(=O)(=O)N1CCN2C(=O)NCC2C1
InChIInChI=1S/C9H15N3O5S/c13-8(14)1-4-18(16,17)11-2-3-12-7(6-11)5-10-9(12)15/h7H,1-6H2,(H,10,15)(H,13,14)
InChIKeyBFWXVPSDEKMMSK-UHFFFAOYSA-N
XLogP-1.50
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 5-1.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid?
The IUPAC name of 3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid (CID 79092333) is 3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid.
What is the SMILES notation for 3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid?
The canonical SMILES for 3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid is O=C(O)CCS(=O)(=O)N1CCN2C(=O)NCC2C1.
What is the InChIKey of 3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid?
The InChIKey is BFWXVPSDEKMMSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O5S/c13-8(14)1-4-18(16,17)11-2-3-12-7(6-11)5-10-9(12)15/h7H,1-6H2,(H,10,15)(H,13,14).
What are the key properties of 3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid?
3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid has a molecular weight of 277.30 g/mol, XLogP of -1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]propanoic acid is sourced from PubChem (CID 79092333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).