Summary

IMPPAT Phytochemical identifier: IMPHY017763

Phytochemical name: Pentylpyrazine

Synonymous chemical names:
2-pentylpyrazine

External chemical identifiers:
CID:80551, ChEMBL:CHEMBL330081, ZINC:ZINC000001675684, FDASRS:Y68H0XHI2R, SureChEMBL:SCHEMBL1325052

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Chemical structure information

SMILES:
CCCCCc1cnccn1

InChI:
InChI=1S/C9H14N2/c1-2-3-4-5-9-8-10-6-7-11-9/h6-8H,2-5H2,1H3

InChIKey:
KNDDHUQSPNJCKY-UHFFFAOYSA-N

DeepSMILES:
CCCCCccnccn6

Functional groups:
cnc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cnccn1

Scaffold Graph/Node level:
C1CNCCN1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Diazines

ClassyFire Subclass: Pyrazines

NP Classifier Biosynthetic pathway: Alkaloids, Amino acids and Peptides

NP Classifier Superclass: Nicotinic acid alkaloids, Tetramate alkaloids, Peptide alkaloids

NP Classifier Class: Pyrazine and Piperazine alkaloids, Pyridine alkaloids

NP-Likeness score: -0.886

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Chemical structure download