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Showing Compound 3-Methylpyrrolo[1,2-a]pyrazine (FDB011181)

Record Information
Version1.0
Creation date2010-04-08 22:09:30 UTC
Update date2015-07-20 22:38:38 UTC
Primary IDFDB011181
Secondary Accession NumbersNot Available
Chemical Information
FooDB Name3-Methylpyrrolo[1,2-a]pyrazine
Description3-Methylpyrrolo[1,2-a]pyrazine belongs to the class of organic compounds known as pyrrolotriazines. Pyrrolotriazines are compounds containing a pyrrolotriazine moiety, which consists of a pyrrole ring fused to a triazine ring. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Triazine is a 6-membered ring consisting of three carbon atoms and three nitrogen centers. Based on a literature review a significant number of articles have been published on 3-Methylpyrrolo[1,2-a]pyrazine.
CAS Number64608-61-3
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Predicted Properties
PropertyValueSource
Water Solubility38.8 g/LALOGPS
logP0.9ALOGPS
logP-0.089ChemAxon
logS-0.54ALOGPS
pKa (Strongest Basic)-0.45ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area30.19 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity40.39 m³·mol⁻¹ChemAxon
Polarizability13.69 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC7H7N3
IUPAC name3-methylpyrrolo[2,1-c][1,2,4]triazine
InChI IdentifierInChI=1S/C7H7N3/c1-6-5-10-4-2-3-7(10)9-8-6/h2-5H,1H3
InChI KeyHSNADAQXGQFCHK-UHFFFAOYSA-N
Isomeric SMILESCC1=CN2C=CC=C2N=N1
Average Molecular Weight133.1506
Monoisotopic Molecular Weight133.063997239
Classification
Description Belongs to the class of organic compounds known as pyrrolotriazines. Pyrrolotriazines are compounds containing a pyrrolotriazine moiety, which consists of a pyrrole ring fused to a triazine ring. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Triazine is a 6-membered ring consisting of three carbon atoms and three nitrogen centers.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyrrolotriazines
Sub ClassNot Available
Direct ParentPyrrolotriazines
Alternative Parents
Substituents
  • Pyrrolotriazine
  • 1,2,4-triazine
  • Triazine
  • Heteroaromatic compound
  • Pyrrole
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source:

Biological location:

Role

Biological role:

Physico-Chemical Properties
Physico-Chemical Properties - Experimental
Spectra
Spectra
EI-MS/GC-MS
TypeDescriptionSplash KeyView
Predicted GC-MS3-Methylpyrrolo[1,2-a]pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positivesplash10-001i-2900000000-eb4d65e330c0248d2f9fSpectrum
Predicted GC-MS3-Methylpyrrolo[1,2-a]pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MS3-Methylpyrrolo[1,2-a]pyrazine, non-derivatized, Predicted GC-MS Spectrum - 70eV, PositiveNot AvailableSpectrum
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-183986996d825c9bab612016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-0900000000-183986996d825c9bab612016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-001i-2900000000-696dd55a750c4bc7532b2016-08-01View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-1e1b9171b2e7ed44be472016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2900000000-049ed5505a88a258153e2016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-053r-2900000000-ac22d01eeec7526199412016-08-03View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-0900000000-f16d5c9c314e0096b2522021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-2900000000-143350680d9d97c0f6a52021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0f89-3900000000-68f79bef1c11f82ed2182021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001i-0900000000-8f1d9be6c51d44a624d72021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-001i-1900000000-2f9608ddba4da94a66572021-09-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ue9-9200000000-f038ba58d6207562054e2021-09-22View Spectrum
NMRNot Available
ChemSpider ID30776979
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID58661804
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDHMDB33172
CRC / DFC (Dictionary of Food Compounds) IDGCR32-R:GCR32-R
EAFUS IDNot Available
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDNot Available
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
Processing...
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference