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2,3,5-Trimethylpyrazine

PubChem CID: 26808

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Compound Synonyms 2,3,5-Trimethylpyrazine, 14667-55-1, TRIMETHYLPYRAZINE, Pyrazine, trimethyl-, Pyrazine, 2,3,5-trimethyl-, 2,3,5-Trimethyl pyrazine, 2,3,6-Trimethylpyrazine, trimethyl pyrazine, FEMA No. 3244, CCRIS 2932, Q8PR0W8TIT, EINECS 238-712-0, 2,3,5-Trimethyl pyrazine (natural), BRN 0002423, DTXSID1047075, AI3-34442, 2,3,5-Trimethyl-pyrazine, Pyrazine, 2,3,5-trimethyl, DTXCID9027075, FEMA 3244, CHEBI:190131, 2,3,5-TRIMETHYLPYRAZINE [FCC], 2,3,5-TRIMETHYLPYRAZINE [FHFI], UNII-Q8PR0W8TIT, MFCD00006145, SCHEMBL107646, CHEMBL320146, 2,3,5-Trimethylpyrazine, 99%, Tox21_302314, AKOS015842577, CS-W011192, FT35643, HY-W010476, NCGC00256135-01, AC-10654, PD158279, CAS-14667-55-1, DB-003800, NS00013306, T0942, 2,3,5-Trimethylpyrazine, analytical standard, 2,3,5-Trimethylpyrazine, >=99%, FCC, FG, EN300-201680, 2,3,5-Trimethylpyrazine, natural, >=95%, FG, Q21099097, InChI=1/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H, 238-712-0
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 25.8
Hydrogen Bond Donor Count 0.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCCCC1
Np Classifier Class Pyrazine and Piperazine alkaloids
Deep Smiles Cccnccn6)C))C
Heavy Atom Count 9.0
Classyfire Class Diazines
Description Found in many foodstuffs e.g. asparagus, baked potato, wheat bread, Swiss cheese, coffee, black tea, roasted filbert and peanut, soybean etc. Flavouring ingredient
Scaffold Graph Node Level C1CNCCN1
Classyfire Subclass Pyrazines
Isotope Atom Count 0.0
Molecular Complexity 92.9
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,3,5-trimethylpyrazine
Prediction Hob 1.0
Class Diazines
Veber Rule True
Classyfire Superclass Organoheterocyclic compounds
Xlogp 1.0
Superclass Organoheterocyclic compounds
Subclass Pyrazines
Gsk 4 400 Rule True
Molecular Formula C7H10N2
Scaffold Graph Node Bond Level c1cnccn1
Prediction Swissadme 0.0
Inchi Key IAEGWXHKWJGQAZ-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.4285714285714285
Logs 0.191
Rotatable Bond Count 0.0
Logd 1.006
Synonyms 2,3,5-TRIMETHYL PYRAZINE, 2,3,5-Trimethyl-pyrazine, 2,3,5-Trimethylpyrazine, 2,3,6-Trimethylpyrazine, FEMA 3244, pyrazine, 2,3,5-trimethyl, Pyrazine, 2,3,5-trimethyl-, Pyrazine, trimethyl-, Trimethyl-pyrazine, 235-Trimethyl-pyrazine, 2,3,5-TRIMETHYL pyrazine, Pyrazine, 2,3,5-trimethyl, 2, 3, 5-trimethyl pyrazine, 2,3,5-trimethylpyrazine, pyrazine, trimethyl, trimethy lpyrazineb, trimethyl pyrazine!
Esol Class Very soluble
Functional Groups cnc
Compound Name 2,3,5-Trimethylpyrazine
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 122.084
Formal Charge 0.0
Monoisotopic Mass 122.084
Hydrogen Bond Acceptor Count 2.0
Molecular Weight 122.17
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteromonocyclic compounds
Lipinski Rule Of 5 True
Esol -1.6892935333333332
Inchi InChI=1S/C7H10N2/c1-5-4-8-6(2)7(3)9-5/h4H,1-3H3
Smiles CC1=CN=C(C(=N1)C)C
Nring 1.0
Np Classifier Biosynthetic Pathway Alkaloids, Amino acids and Peptides
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Pyrazines
Np Classifier Superclass Tetramate alkaloids, Peptide alkaloids

  • 1. Outgoing r'ship FOUND_IN to/from Benincasa Hispida (Plant) Rel Props:Reference:ISBN:9788172361792
  • 2. Outgoing r'ship FOUND_IN to/from Brassica Oleracea (Plant) Rel Props:Source_db:cmaup_ingredients;fooddb_chem_all;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Camellia Sinensis (Plant) Rel Props:Source_db:fooddb_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Capsicum Annuum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Chrysopogon Zizanioides (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2005.9699005
  • 6. Outgoing r'ship FOUND_IN to/from Cocos Nucifera (Plant) Rel Props:Source_db:fooddb_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Cynomorium Songaricum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Reference:ISBN:9780896038776
  • 10. Outgoing r'ship FOUND_IN to/from Lycium Barbarum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Lycium Chinense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Perilla Frutescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Pinellia Ternata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Piper Nigrum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699369
  • 15. Outgoing r'ship FOUND_IN to/from Sagittaria Sagittifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Triticum Aestivum (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2007.9699245
  • 17. Outgoing r'ship FOUND_IN to/from Viscum Album (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.1996.9701029
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