2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile

C18H17N3O2S — CID 15662234

IUPAC2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(CCc2nccn3c(CC#N)ccc23)cc1
InChIInChI=1S/C18H17N3O2S/c1-24(22,23)16-6-2-14(3-7-16)4-8-17-18-9-5-15(10-11-19)21(18)13-12-20-17/h2-3,5-7,9,12-13H,4,8,10H2,1H3
InChIKeyONIUXBHKAKMKOG-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.59
Rot. Bonds5

About 2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile

2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile (PubChem CID 15662234) has the molecular formula C18H17N3O2S and a molecular weight of 339.42 g/mol. Its IUPAC name is 2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile
PubChem CID15662234
Molecular FormulaC18H17N3O2S
Molecular Weight339.42 g/mol
Exact Mass339.10
IUPAC Name2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile
SMILESCS(=O)(=O)c1ccc(CCc2nccn3c(CC#N)ccc23)cc1
InChIInChI=1S/C18H17N3O2S/c1-24(22,23)16-6-2-14(3-7-16)4-8-17-18-9-5-15(10-11-19)21(18)13-12-20-17/h2-3,5-7,9,12-13H,4,8,10H2,1H3
InChIKeyONIUXBHKAKMKOG-UHFFFAOYSA-N
XLogP2.59
TPSA75.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile?
The IUPAC name of 2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile (CID 15662234) is 2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile.
What is the SMILES notation for 2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile?
The canonical SMILES for 2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile is CS(=O)(=O)c1ccc(CCc2nccn3c(CC#N)ccc23)cc1.
What is the InChIKey of 2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile?
The InChIKey is ONIUXBHKAKMKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2S/c1-24(22,23)16-6-2-14(3-7-16)4-8-17-18-9-5-15(10-11-19)21(18)13-12-20-17/h2-3,5-7,9,12-13H,4,8,10H2,1H3.
What are the key properties of 2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile?
2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile has a molecular weight of 339.42 g/mol, XLogP of 2.59, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile is sourced from PubChem (CID 15662234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).