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

C20H18ClN5 — CID 143411490

IUPAC3-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN2C(C#Cc3cccc(Cl)c3)CC[C@H]2C1
InChIInChI=1S/C20H18ClN5/c21-16-3-1-2-15(12-16)4-5-17-6-7-18-14-25(10-11-26(17)18)20-19(13-22)23-8-9-24-20/h1-3,8-9,12,17-18H,6-7,10-11,14H2/t17?,18-/m0/s1
InChIKeyXWUPUFNAWAIRIS-ZVAWYAOSSA-N
MW363.85 g/mol
LogP2.71
Rot. Bonds1

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

3-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (PubChem CID 143411490) has the molecular formula C20H18ClN5 and a molecular weight of 363.85 g/mol. Its IUPAC name is 3-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name3-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
PubChem CID143411490
Molecular FormulaC20H18ClN5
Molecular Weight363.85 g/mol
Exact Mass363.13
IUPAC Name3-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
SMILESN#Cc1nccnc1N1CCN2C(C#Cc3cccc(Cl)c3)CC[C@H]2C1
InChIInChI=1S/C20H18ClN5/c21-16-3-1-2-15(12-16)4-5-17-6-7-18-14-25(10-11-26(17)18)20-19(13-22)23-8-9-24-20/h1-3,8-9,12,17-18H,6-7,10-11,14H2/t17?,18-/m0/s1
InChIKeyXWUPUFNAWAIRIS-ZVAWYAOSSA-N
XLogP2.71
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(8aS)-6-[2-(3-chlorophenyl)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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Related Compounds

2-(3-Chloro-4-fluorophenyl)-6-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]pyrazine
CID 10134952
3-[(6R,8aS)-6-[2-(2,4-difluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
CID 16067535
3-[(6R,8aS)-6-[2-(3,5-difluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
CID 16067536
3-[(6R,8aS)-6-[2-(3-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
CID 16067630
3-[(6R,8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
CID 16067632
2-[(6R,8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-5-fluoropyridine-3-carbonitrile
CID 16067716
3-[(8aS)-6-[2-(5-chloro-2-fluorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile
CID 71215296
3-[4-[(2-Chloro-4-fluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 121527803
6-[4-[(4-Chlorophenyl)methyl]-4-fluoropiperidin-1-yl]pyrazine-2-carbonitrile
CID 129505791
5-[4-[(2-Chloro-6-fluorophenyl)methyl]piperazin-1-yl]pyrazine-2-carbonitrile
CID 132376392
3-[4-[(2-Chloro-3-fluorophenyl)methyl]-3-methylpiperazin-1-yl]pyrazine-2-carbonitrile
CID 154857916
2-[4-(3-Chloro-phenylethynyl)-2-methyl-imidazol-1-yl]-pyrazine
CID 11335402

Frequently Asked Questions

What is the IUPAC name of 3-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The IUPAC name of 3-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile (CID 143411490) is 3-[(8aS)-6-[2-(3-chlorophenyl)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-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The canonical SMILES for 3-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is N#Cc1nccnc1N1CCN2C(C#Cc3cccc(Cl)c3)CC[C@H]2C1.
What is the InChIKey of 3-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
The InChIKey is XWUPUFNAWAIRIS-ZVAWYAOSSA-N. The full InChI is InChI=1S/C20H18ClN5/c21-16-3-1-2-15(12-16)4-5-17-6-7-18-14-25(10-11-26(17)18)20-19(13-22)23-8-9-24-20/h1-3,8-9,12,17-18H,6-7,10-11,14H2/t17?,18-/m0/s1.
What are the key properties of 3-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile?
3-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile has a molecular weight of 363.85 g/mol, XLogP of 2.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8aS)-6-[2-(3-chlorophenyl)ethynyl]-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]pyrazine-2-carbonitrile is sourced from PubChem (CID 143411490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).