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Showing NP-Card for 4-Methylpyrrolo[1,2-a]pyrazine (NP0336840)

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Record Information
Version2.0
Created at2024-09-11 08:04:29 UTC
Updated at2024-09-11 08:04:30 UTC
NP-MRD IDNP0336840
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-Methylpyrrolo[1,2-a]pyrazine
Description4-Methylpyrrolo[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. 4-Methylpyrrolo[1,2-a]pyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0336840 (4-Methylpyrrolo[1,2-a]pyrazine)


  Mrv0541 05061306582D          

 10 11  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
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3D MOL for NP0336840 (4-Methylpyrrolo[1,2-a]pyrazine)

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3D SDF for NP0336840 (4-Methylpyrrolo[1,2-a]pyrazine)

  Mrv0541 05061306582D          

 10 11  0  0  0  0            999 V2000
    3.2789    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  7  1  1  0  0  0  0
  7  5  2  0  0  0  0
  8  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  2  0  0  0  0
 10  4  1  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0336840

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CN=CC2=CC=CN12

> <INCHI_IDENTIFIER>
InChI=1S/C8H8N2/c1-7-5-9-6-8-3-2-4-10(7)8/h2-6H,1H3

> <INCHI_KEY>
GCXGRZISVBCADH-UHFFFAOYSA-N

> <FORMULA>
C8H8N2

> <MOLECULAR_WEIGHT>
132.1625

> <EXACT_MASS>
132.068748266

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
14.140982480732285

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methylpyrrolo[1,2-a]pyrazine

> <ALOGPS_LOGP>
1.26

> <JCHEM_LOGP>
0.5916486923333335

> <ALOGPS_LOGS>
-0.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.49877726914816944

> <JCHEM_POLAR_SURFACE_AREA>
17.3

> <JCHEM_REFRACTIVITY>
41.1335

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.02e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methylpyrrolo[1,2-a]pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0336840 (4-Methylpyrrolo[1,2-a]pyrazine)
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PDB for NP0336840 (4-Methylpyrrolo[1,2-a]pyrazine)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0       6.121   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.417   0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.322  -0.476   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.322   2.016   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       7.454   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.121  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.121   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.787   0.000   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       7.454   0.000   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       4.787   1.540   0.000  0.00  0.00           N+0
CONECT    1    7                                                            
CONECT    2    3    4                                                       
CONECT    3    2    8                                                       
CONECT    4    2   10                                                       
CONECT    5    7    9                                                       
CONECT    6    8    9                                                       
CONECT    7    1    5   10                                                  
CONECT    8    3    6   10                                                  
CONECT    9    5    6                                                       
CONECT   10    4    7    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0336840 (4-Methylpyrrolo[1,2-a]pyrazine)
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SMILES for NP0336840 (4-Methylpyrrolo[1,2-a]pyrazine)
CC1=CN=CC2=CC=CN12
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INCHI for NP0336840 (4-Methylpyrrolo[1,2-a]pyrazine)
InChI=1S/C8H8N2/c1-7-5-9-6-8-3-2-4-10(7)8/h2-6H,1H3
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SynonymsNot Available
Chemical FormulaC8H8N2
Average Mass132.1625 Da
Monoisotopic Mass132.06875 Da
IUPAC Name4-methylpyrrolo[1,2-a]pyrazine
Traditional Name4-methylpyrrolo[1,2-a]pyrazine
CAS Registry NumberNot Available
SMILES
CC1=CN=CC2=CC=CN12
InChI Identifier
InChI=1S/C8H8N2/c1-7-5-9-6-8-3-2-4-10(7)8/h2-6H,1H3
InChI KeyGCXGRZISVBCADH-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
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.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassPyrrolopyrazines  
Sub ClassNot Available
Direct ParentPyrrolopyrazines  
Alternative Parents
Substituents
  • Pyrrolopyrazine
    • 

  • Pyrazine
    • 

  • Heteroaromatic compound
    • 

  • Pyrrole
    • 

  • Azacycle
    • 

  • Organic nitrogen compound
    • 

  • Organopnictogen compound
    • 

  • Hydrocarbon derivative
    • 

  • Organonitrogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.26ALOGPS
logP0.59ChemAxon
logS-0.82ALOGPS
pKa (Strongest Basic)-0.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.3 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity41.13 m³·mol⁻¹ChemAxon
Polarizability14.14 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0033173  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011182  
KNApSAcK IDNot Available
Chemspider ID507119  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound583433  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available