3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile

C21H20ClN5 — CID 143411570

IUPAC3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
SMILESCc1ccc(Cl)cc1C#CC1CCC2CN(c3nccnc3C#N)CCN12
InChIInChI=1S/C21H20ClN5/c1-15-2-4-17(22)12-16(15)3-5-18-6-7-19-14-26(10-11-27(18)19)21-20(13-23)24-8-9-25-21/h2,4,8-9,12,18-19H,6-7,10-11,14H2,1H3
InChIKeyFTYGCBITBNYDBU-UHFFFAOYSA-N
MW377.88 g/mol
LogP3.01
Rot. Bonds1

About 3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile

3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (PubChem CID 143411570) has the molecular formula C21H20ClN5 and a molecular weight of 377.88 g/mol. Its IUPAC name is 3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
PubChem CID143411570
Molecular FormulaC21H20ClN5
Molecular Weight377.88 g/mol
Exact Mass377.14
IUPAC Name3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
SMILESCc1ccc(Cl)cc1C#CC1CCC2CN(c3nccnc3C#N)CCN12
InChIInChI=1S/C21H20ClN5/c1-15-2-4-17(22)12-16(15)3-5-18-6-7-19-14-26(10-11-27(18)19)21-20(13-23)24-8-9-25-21/h2,4,8-9,12,18-19H,6-7,10-11,14H2,1H3
InChIKeyFTYGCBITBNYDBU-UHFFFAOYSA-N
XLogP3.01
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.88
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (CID 143411570) is 3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile.
What is the SMILES notation for 3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is Cc1ccc(Cl)cc1C#CC1CCC2CN(c3nccnc3C#N)CCN12.
What is the InChIKey of 3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The InChIKey is FTYGCBITBNYDBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5/c1-15-2-4-17(22)12-16(15)3-5-18-6-7-19-14-26(10-11-27(18)19)21-20(13-23)24-8-9-25-21/h2,4,8-9,12,18-19H,6-7,10-11,14H2,1H3.
What are the key properties of 3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile has a molecular weight of 377.88 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[2-(5-chloro-2-methylphenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 143411570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).