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Showing NP-Card for 3-Methylpyrrolo[1,2-a]pyrazine (NP0335488)

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Record Information
Version2.0
Created at2024-09-11 01:50:19 UTC
Updated at2024-09-11 01:50:19 UTC
NP-MRD IDNP0335488
Secondary Accession NumbersNone
Natural Product Identification
Common 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. 3-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 NP0335488 (3-Methylpyrrolo[1,2-a]pyrazine)


  Mrv0541 05061306582D          

 10 11  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    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
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
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3D MOL for NP0335488 (3-Methylpyrrolo[1,2-a]pyrazine)

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3D SDF for NP0335488 (3-Methylpyrrolo[1,2-a]pyrazine)

  Mrv0541 05061306582D          

 10 11  0  0  0  0            999 V2000
    2.7845    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    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
  6  1  1  0  0  0  0
  6  5  2  0  0  0  0
  7  3  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  4  1  0  0  0  0
 10  5  1  0  0  0  0
 10  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335488

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CN2C=CC=C2N=N1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7N3/c1-6-5-10-4-2-3-7(10)9-8-6/h2-5H,1H3

> <INCHI_KEY>
HSNADAQXGQFCHK-UHFFFAOYSA-N

> <FORMULA>
C7H7N3

> <MOLECULAR_WEIGHT>
133.1506

> <EXACT_MASS>
133.063997239

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
13.693382207436814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-methylpyrrolo[2,1-c][1,2,4]triazine

> <ALOGPS_LOGP>
0.90

> <JCHEM_LOGP>
-0.08885035833333313

> <ALOGPS_LOGS>
-0.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.44738912596897495

> <JCHEM_POLAR_SURFACE_AREA>
30.19

> <JCHEM_REFRACTIVITY>
40.3912

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methylpyrrolo[2,1-c][1,2,4]triazine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0335488 (3-Methylpyrrolo[1,2-a]pyrazine)
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PDB for NP0335488 (3-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       5.198   1.303   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.173   2.843   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.268   4.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.268   1.597   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.530   1.303   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.864   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.197   3.613   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       3.864   3.613   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       2.530   4.383   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.197   2.073   0.000  0.00  0.00           N+0
CONECT    1    6                                                            
CONECT    2    3    4                                                       
CONECT    3    2    7                                                       
CONECT    4    2   10                                                       
CONECT    5    6   10                                                       
CONECT    6    1    5    8                                                  
CONECT    7    3    9   10                                                  
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
CONECT   10    4    5    7                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   22    0
END

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3D PDB for NP0335488 (3-Methylpyrrolo[1,2-a]pyrazine)
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SMILES for NP0335488 (3-Methylpyrrolo[1,2-a]pyrazine)
CC1=CN2C=CC=C2N=N1
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INCHI for NP0335488 (3-Methylpyrrolo[1,2-a]pyrazine)
InChI=1S/C7H7N3/c1-6-5-10-4-2-3-7(10)9-8-6/h2-5H,1H3
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SynonymsNot Available
Chemical FormulaC7H7N3
Average Mass133.1506 Da
Monoisotopic Mass133.06400 Da
IUPAC Name3-methylpyrrolo[2,1-c][1,2,4]triazine
Traditional Name3-methylpyrrolo[2,1-c][1,2,4]triazine
CAS Registry NumberNot Available
SMILES
CC1=CN2C=CC=C2N=N1
InChI Identifier
InChI=1S/C7H7N3/c1-6-5-10-4-2-3-7(10)9-8-6/h2-5H,1H3
InChI KeyHSNADAQXGQFCHK-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 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
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
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
HMDB IDHMDB0033172  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB011181  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound58661804  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available