5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile

C13H14N4O3S — CID 115870405

IUPAC5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN3C(=O)CCC3C2)cn1
InChIInChI=1S/C13H14N4O3S/c14-7-10-1-3-12(8-15-10)21(19,20)16-5-6-17-11(9-16)2-4-13(17)18/h1,3,8,11H,2,4-6,9H2
InChIKeyQBVVILKFAXDCMC-UHFFFAOYSA-N
MW306.35 g/mol
LogP-0.05
Rot. Bonds2

About 5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile

5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile (PubChem CID 115870405) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile
PubChem CID115870405
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCN3C(=O)CCC3C2)cn1
InChIInChI=1S/C13H14N4O3S/c14-7-10-1-3-12(8-15-10)21(19,20)16-5-6-17-11(9-16)2-4-13(17)18/h1,3,8,11H,2,4-6,9H2
InChIKeyQBVVILKFAXDCMC-UHFFFAOYSA-N
XLogP-0.05
TPSA94.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 5-0.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile with MolForge

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Related Compounds

5-[(3-oxo-1,2,5,6,8,8a-hexahydroimidazo[1,5-a]pyrazin-7-yl)sulfonyl]pyridine-2-carbonitrile
CID 115682004
4-[(6-cyano-3-pyridinyl)sulfonyl]piperazine-1-sulfonamide
CID 115638462
2-(4-aminophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856422
2-[(5,6-dichloro-3-pyridinyl)sulfonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856893
5-[3-(methylamino)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 115752142
5-(4-aminopiperidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 113296343
5-[3-(dimethylamino)piperidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 115630482
5-[3-(1-hydroxyethyl)pyrrolidin-1-yl]sulfonylpyridine-2-carbonitrile
CID 103990794
5-thiomorpholin-4-ylsulfonylpyridine-2-carbonitrile
CID 115602649
2-(3-amino-4-bromophenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856631
2-(4-amino-3-methylphenyl)sulfonyl-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 82856630
5-(4-acetylpiperidin-1-yl)sulfonylpyridine-2-carbonitrile
CID 114614764

Frequently Asked Questions

What is the IUPAC name of 5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile (CID 115870405) is 5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile is N#Cc1ccc(S(=O)(=O)N2CCN3C(=O)CCC3C2)cn1.
What is the InChIKey of 5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile?
The InChIKey is QBVVILKFAXDCMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c14-7-10-1-3-12(8-15-10)21(19,20)16-5-6-17-11(9-16)2-4-13(17)18/h1,3,8,11H,2,4-6,9H2.
What are the key properties of 5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile?
5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile has a molecular weight of 306.35 g/mol, XLogP of -0.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-oxo-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-2-yl)sulfonyl]pyridine-2-carbonitrile is sourced from PubChem (CID 115870405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).