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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:39:46 UTC

Update Date

2023-02-21 17:19:46 UTC

HMDB ID

HMDB0030908

Secondary Accession Numbers

HMDB30908

Metabolite Identification

Common Name

1,3-Dimethylpyrrolo[1,2-a]pyrazine

Description

1,3-Dimethylpyrrolo[1,2-a]pyrazine belongs to the class of organic compounds known as pyrrolopyrazines. Pyrrolopyrazines are compounds containing a pyrrolopyrazine moiety, which consists of a pyrrole ring fused to a pyrazine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4. Based on a literature review very few articles have been published on 1,3-Dimethylpyrrolo[1,2-a]pyrazine.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₉H₁₀N₂

Average Molecular Weight

146.1891

Monoisotopic Molecular Weight

146.08439833

IUPAC Name

1,3-dimethylpyrrolo[1,2-a]pyrazine

Traditional Name

1,3-dimethylpyrrolo[1,2-a]pyrazine

CAS Registry Number

64608-62-4

SMILES

CC1=CN2C=CC=C2C(C)=N1

InChI Identifier

InChI=1S/C9H10N2/c1-7-6-11-5-3-4-9(11)8(2)10-7/h3-6H,1-2H3

InChI Key

OZKVDBMWPNGAHE-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrrolopyrazines. Pyrrolopyrazines are compounds containing a pyrrolopyrazine moiety, which consists of a pyrrole ring fused to a pyrazine. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Pyrazine is a 6-membered ring consisting of six carbon atoms and two nitrogen centers at ring positions 1 and 4.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolopyrazines

Sub Class

Not Available

Direct Parent

Pyrrolopyrazines

Alternative Parents

Substituents

Pyrrolopyrazine
Pyrazine
Heteroaromatic compound
Pyrrole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Extracellular (HMDB: HMDB0030908)
Cytoplasm (HMDB: HMDB0030908)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030908)

Source

Endogenous

Endogenous (HMDB: HMDB0030908)

Exogenous

Food

Food (HMDB: HMDB0030908)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	430.8 mg/L @ 25 °C (est)	The Good Scents Company Information System
LogP	1.918 (est)	The Good Scents Company Information System

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	7.38 g/L	ALOGPS
logP	2.3	ALOGPS
logP	0.65	ChemAxon
logS	-1.3	ALOGPS
pKa (Strongest Basic)	0.84	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	17.3 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	45.17 m³·mol⁻¹	ChemAxon
Polarizability	16.47 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	130.202	31661259
DarkChem	[M-H]-	128.175	31661259
DeepCCS	[M+H]+	128.604	30932474
DeepCCS	[M-H]-	124.777	30932474
DeepCCS	[M-2H]-	162.125	30932474
DeepCCS	[M+Na]+	137.664	30932474
AllCCS	[M+H]+	127.6	32859911
AllCCS	[M+H-H2O]+	122.8	32859911
AllCCS	[M+NH4]+	132.1	32859911
AllCCS	[M+Na]+	133.3	32859911
AllCCS	[M-H]-	130.4	32859911
AllCCS	[M+Na-2H]-	131.4	32859911
AllCCS	[M+HCOO]-	132.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,3-Dimethylpyrrolo[1,2-a]pyrazine	CC1=CN2C=CC=C2C(C)=N1	1995.1	Standard polar	33892256
1,3-Dimethylpyrrolo[1,2-a]pyrazine	CC1=CN2C=CC=C2C(C)=N1	1381.4	Standard non polar	33892256
1,3-Dimethylpyrrolo[1,2-a]pyrazine	CC1=CN2C=CC=C2C(C)=N1	1376.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-1900000000-0595bf256da96b729956	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine 10V, Positive-QTOF	splash10-0002-0900000000-65a03a77970db4a31b8c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine 20V, Positive-QTOF	splash10-0002-0900000000-975f5731f182e9b934b6	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine 40V, Positive-QTOF	splash10-0aov-9600000000-2623d637f4ba879d607d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine 10V, Negative-QTOF	splash10-0002-0900000000-89f8de9ab5136736693b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine 20V, Negative-QTOF	splash10-0002-0900000000-89f8de9ab5136736693b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine 40V, Negative-QTOF	splash10-0002-3900000000-c909888f19e806f168aa	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine 10V, Negative-QTOF	splash10-0002-0900000000-22e50ca80c7a2e2f5a02	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine 20V, Negative-QTOF	splash10-0002-1900000000-80873036f6bf23a78b48	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine 40V, Negative-QTOF	splash10-002g-6900000000-6ee5bd5ea90e8ce17504	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine 10V, Positive-QTOF	splash10-0002-0900000000-8ffc0ea3ec7f7e0434b8	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine 20V, Positive-QTOF	splash10-0002-1900000000-0ed39eeb5b8f50e37e22	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,3-Dimethylpyrrolo[1,2-a]pyrazine 40V, Positive-QTOF	splash10-0f7x-9500000000-98bc9b812461c905040a	2021-09-23	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-30	Wishart Lab	View Spectrum

IR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)	2023-02-03	FELIX lab	View Spectrum
Predicted IR Spectrum	IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)	2023-02-03	FELIX lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Extracellular

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB002873

KNApSAcK ID

Not Available

Chemspider ID

10513740

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12382419

PDB ID

Not Available

ChEBI ID

173619

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1630531

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for 1,3-Dimethylpyrrolo[1,2-a]pyrazine (HMDB0030908)

MOL for HMDB0030908 (1,3-Dimethylpyrrolo[1,2-a]pyrazine)

3D MOL for HMDB0030908 (1,3-Dimethylpyrrolo[1,2-a]pyrazine)

3D SDF for HMDB0030908 (1,3-Dimethylpyrrolo[1,2-a]pyrazine)

3D-SDF for HMDB0030908 (1,3-Dimethylpyrrolo[1,2-a]pyrazine)

PDB for HMDB0030908 (1,3-Dimethylpyrrolo[1,2-a]pyrazine)

3D PDB for HMDB0030908 (1,3-Dimethylpyrrolo[1,2-a]pyrazine)

SMILES for HMDB0030908 (1,3-Dimethylpyrrolo[1,2-a]pyrazine)

INCHI for HMDB0030908 (1,3-Dimethylpyrrolo[1,2-a]pyrazine)

Structure for HMDB0030908 (1,3-Dimethylpyrrolo[1,2-a]pyrazine)

3D Structure for HMDB0030908 (1,3-Dimethylpyrrolo[1,2-a]pyrazine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

IR Spectra