4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one

C11H13N3O3S — CID 58010246

IUPAC4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one
SMILESCC(=O)CCc1cnc2c(ccn2S(C)(=O)=O)n1
InChIInChI=1S/C11H13N3O3S/c1-8(15)3-4-9-7-12-11-10(13-9)5-6-14(11)18(2,16)17/h5-7H,3-4H2,1-2H3
InChIKeyDFXVUNLUROMMNK-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.76
Rot. Bonds4

About 4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one

4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one (PubChem CID 58010246) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is 4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one.

Molecular Properties

Compound Name4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one
PubChem CID58010246
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC Name4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one
SMILESCC(=O)CCc1cnc2c(ccn2S(C)(=O)=O)n1
InChIInChI=1S/C11H13N3O3S/c1-8(15)3-4-9-7-12-11-10(13-9)5-6-14(11)18(2,16)17/h5-7H,3-4H2,1-2H3
InChIKeyDFXVUNLUROMMNK-UHFFFAOYSA-N
XLogP0.76
TPSA81.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one?
The IUPAC name of 4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one (CID 58010246) is 4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one.
What is the SMILES notation for 4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one?
The canonical SMILES for 4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one is CC(=O)CCc1cnc2c(ccn2S(C)(=O)=O)n1.
What is the InChIKey of 4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one?
The InChIKey is DFXVUNLUROMMNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-8(15)3-4-9-7-12-11-10(13-9)5-6-14(11)18(2,16)17/h5-7H,3-4H2,1-2H3.
What are the key properties of 4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one?
4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one has a molecular weight of 267.31 g/mol, XLogP of 0.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-methylsulfonylpyrrolo[2,3-b]pyrazin-2-yl)butan-2-one is sourced from PubChem (CID 58010246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).