2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile

C16H12ClN3 — CID 15662229

IUPAC2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile
SMILESCc1ccc(-c2nccn3c(CC#N)cc(Cl)c23)cc1
InChIInChI=1S/C16H12ClN3/c1-11-2-4-12(5-3-11)15-16-14(17)10-13(6-7-18)20(16)9-8-19-15/h2-5,8-10H,6H2,1H3
InChIKeyCQNVPEOSWKSUFQ-UHFFFAOYSA-N
MW281.75 g/mol
LogP4.03
Rot. Bonds2

About 2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile

2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile (PubChem CID 15662229) has the molecular formula C16H12ClN3 and a molecular weight of 281.75 g/mol. Its IUPAC name is 2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile.

Molecular Properties

Compound Name2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile
PubChem CID15662229
Molecular FormulaC16H12ClN3
Molecular Weight281.75 g/mol
Exact Mass281.07
IUPAC Name2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile
SMILESCc1ccc(-c2nccn3c(CC#N)cc(Cl)c23)cc1
InChIInChI=1S/C16H12ClN3/c1-11-2-4-12(5-3-11)15-16-14(17)10-13(6-7-18)20(16)9-8-19-15/h2-5,8-10H,6H2,1H3
InChIKeyCQNVPEOSWKSUFQ-UHFFFAOYSA-N
XLogP4.03
TPSA41.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.75
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile?
The IUPAC name of 2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile (CID 15662229) is 2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile.
What is the SMILES notation for 2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile?
The canonical SMILES for 2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile is Cc1ccc(-c2nccn3c(CC#N)cc(Cl)c23)cc1.
What is the InChIKey of 2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile?
The InChIKey is CQNVPEOSWKSUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12ClN3/c1-11-2-4-12(5-3-11)15-16-14(17)10-13(6-7-18)20(16)9-8-19-15/h2-5,8-10H,6H2,1H3.
What are the key properties of 2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile?
2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile has a molecular weight of 281.75 g/mol, XLogP of 4.03, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-1-(4-methylphenyl)pyrrolo[1,2-a]pyrazin-6-yl]acetonitrile is sourced from PubChem (CID 15662229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).