5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile

C12H15N5 — CID 66208860

IUPAC5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile
SMILESCC1C2CNCC2CN1c1cnc(C#N)cn1
InChIInChI=1S/C12H15N5/c1-8-11-5-14-3-9(11)7-17(8)12-6-15-10(2-13)4-16-12/h4,6,8-9,11,14H,3,5,7H2,1H3
InChIKeyVFFZALRZAMUOMK-UHFFFAOYSA-N
MW229.29 g/mol
LogP0.39
Rot. Bonds1

About 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile

5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile (PubChem CID 66208860) has the molecular formula C12H15N5 and a molecular weight of 229.29 g/mol. Its IUPAC name is 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile
PubChem CID66208860
Molecular FormulaC12H15N5
Molecular Weight229.29 g/mol
Exact Mass229.13
IUPAC Name5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile
SMILESCC1C2CNCC2CN1c1cnc(C#N)cn1
InChIInChI=1S/C12H15N5/c1-8-11-5-14-3-9(11)7-17(8)12-6-15-10(2-13)4-16-12/h4,6,8-9,11,14H,3,5,7H2,1H3
InChIKeyVFFZALRZAMUOMK-UHFFFAOYSA-N
XLogP0.39
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.29
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile?
The IUPAC name of 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile (CID 66208860) is 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile.
What is the SMILES notation for 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile?
The canonical SMILES for 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile is CC1C2CNCC2CN1c1cnc(C#N)cn1.
What is the InChIKey of 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile?
The InChIKey is VFFZALRZAMUOMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5/c1-8-11-5-14-3-9(11)7-17(8)12-6-15-10(2-13)4-16-12/h4,6,8-9,11,14H,3,5,7H2,1H3.
What are the key properties of 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile?
5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile has a molecular weight of 229.29 g/mol, XLogP of 0.39, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pyrazine-2-carbonitrile is sourced from PubChem (CID 66208860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).