2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile

C19H19N3S — CID 15662213

IUPAC2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile
SMILESCCSc1cc(CC#N)n2ccnc(CCc3ccccc3)c12
InChIInChI=1S/C19H19N3S/c1-2-23-18-14-16(10-11-20)22-13-12-21-17(19(18)22)9-8-15-6-4-3-5-7-15/h3-7,12-14H,2,8-10H2,1H3
InChIKeyKPXNZJPVPSTQOP-UHFFFAOYSA-N
MW321.45 g/mol
LogP4.30
Rot. Bonds6

About 2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile

2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile (PubChem CID 15662213) has the molecular formula C19H19N3S and a molecular weight of 321.45 g/mol. Its IUPAC name is 2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile
PubChem CID15662213
Molecular FormulaC19H19N3S
Molecular Weight321.45 g/mol
Exact Mass321.13
IUPAC Name2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile
SMILESCCSc1cc(CC#N)n2ccnc(CCc3ccccc3)c12
InChIInChI=1S/C19H19N3S/c1-2-23-18-14-16(10-11-20)22-13-12-21-17(19(18)22)9-8-15-6-4-3-5-7-15/h3-7,12-14H,2,8-10H2,1H3
InChIKeyKPXNZJPVPSTQOP-UHFFFAOYSA-N
XLogP4.30
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile?
The IUPAC name of 2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile (CID 15662213) is 2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile.
What is the SMILES notation for 2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile?
The canonical SMILES for 2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile is CCSc1cc(CC#N)n2ccnc(CCc3ccccc3)c12.
What is the InChIKey of 2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile?
The InChIKey is KPXNZJPVPSTQOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3S/c1-2-23-18-14-16(10-11-20)22-13-12-21-17(19(18)22)9-8-15-6-4-3-5-7-15/h3-7,12-14H,2,8-10H2,1H3.
What are the key properties of 2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile?
2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile has a molecular weight of 321.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-ethylsulfanyl-1-(2-phenylethyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile is sourced from PubChem (CID 15662213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).