2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

C21H23N5 — CID 155959078

IUPAC2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3cnc(-n4cccc4)cn3)CC2C1c1ccccc1
InChIInChI=1S/C21H23N5/c1-24-13-17-14-26(15-18(17)21(24)16-7-3-2-4-8-16)20-12-22-19(11-23-20)25-9-5-6-10-25/h2-12,17-18,21H,13-15H2,1H3
InChIKeyHBNNVXNJIGGGJF-UHFFFAOYSA-N
MW345.45 g/mol
LogP3.01
Rot. Bonds3

About 2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole

2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (PubChem CID 155959078) has the molecular formula C21H23N5 and a molecular weight of 345.45 g/mol. Its IUPAC name is 2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
PubChem CID155959078
Molecular FormulaC21H23N5
Molecular Weight345.45 g/mol
Exact Mass345.20
IUPAC Name2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
SMILESCN1CC2CN(c3cnc(-n4cccc4)cn3)CC2C1c1ccccc1
InChIInChI=1S/C21H23N5/c1-24-13-17-14-26(15-18(17)21(24)16-7-3-2-4-8-16)20-12-22-19(11-23-20)25-9-5-6-10-25/h2-12,17-18,21H,13-15H2,1H3
InChIKeyHBNNVXNJIGGGJF-UHFFFAOYSA-N
XLogP3.01
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The IUPAC name of 2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole (CID 155959078) is 2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The canonical SMILES for 2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is CN1CC2CN(c3cnc(-n4cccc4)cn3)CC2C1c1ccccc1.
What is the InChIKey of 2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
The InChIKey is HBNNVXNJIGGGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5/c1-24-13-17-14-26(15-18(17)21(24)16-7-3-2-4-8-16)20-12-22-19(11-23-20)25-9-5-6-10-25/h2-12,17-18,21H,13-15H2,1H3.
What are the key properties of 2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole?
2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole has a molecular weight of 345.45 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-phenyl-5-(5-pyrrol-1-ylpyrazin-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 155959078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).