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Showing NP-Card for 5H-Cyclopentapyrazine (NP0338335)

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Record Information
Version2.0
Created at2024-09-11 14:57:40 UTC
Updated at2024-09-11 14:57:40 UTC
NP-MRD IDNP0338335
Secondary Accession NumbersNone
Natural Product Identification
Common Name5H-Cyclopentapyrazine
Description5H-Cyclopentapyrazine belongs to the class of organic compounds known as pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms. 5H-Cyclopentapyrazine is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, 5H-Cyclopentapyrazine has been detected, but not quantified in, pulses. This could make 5H-cyclopentapyrazine a potential biomarker for the consumption of these foods.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0338335 (5H-Cyclopentapyrazine)


  Mrv0541 05061311352D          

  9 10  0  0  0  0            999 V2000
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
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3D MOL for NP0338335 (5H-Cyclopentapyrazine)

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3D SDF for NP0338335 (5H-Cyclopentapyrazine)

  Mrv0541 05061311352D          

  9 10  0  0  0  0            999 V2000
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  7  6  2  0  0  0  0
  8  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  5  2  0  0  0  0
  9  7  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0338335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C1C=CC2=C1N=CC=N2

> <INCHI_IDENTIFIER>
InChI=1S/C7H6N2/c1-2-6-7(3-1)9-5-4-8-6/h1-2,4-5H,3H2

> <INCHI_KEY>
RNVGIKWJGFOBOF-UHFFFAOYSA-N

> <FORMULA>
C7H6N2

> <MOLECULAR_WEIGHT>
118.1359

> <EXACT_MASS>
118.053098202

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
12.157461959768185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5H-cyclopenta[b]pyrazine

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.3739419160000001

> <ALOGPS_LOGS>
-0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.46064033128745

> <JCHEM_PKA_STRONGEST_BASIC>
0.48926970515607593

> <JCHEM_POLAR_SURFACE_AREA>
25.78

> <JCHEM_REFRACTIVITY>
34.8711

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.69e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5H-cyclopenta[b]pyrazine

> <JCHEM_VEBER_RULE>
1

$$$$

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3D-SDF for NP0338335 (5H-Cyclopentapyrazine)
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PDB for NP0338335 (5H-Cyclopentapyrazine)
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       1.220   2.843   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.126   1.597   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.126   4.089   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.258   2.073   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.258   3.613   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.590   2.073   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.590   3.613   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       4.924   1.303   0.000  0.00  0.00           N+0
HETATM    9  N   UNK     0       4.924   4.383   0.000  0.00  0.00           N+0
CONECT    1    2    3                                                       
CONECT    2    1    6                                                       
CONECT    3    1    7                                                       
CONECT    4    5    8                                                       
CONECT    5    4    9                                                       
CONECT    6    2    7    8                                                  
CONECT    7    3    6    9                                                  
CONECT    8    4    6                                                       
CONECT    9    5    7                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   20    0
END

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3D PDB for NP0338335 (5H-Cyclopentapyrazine)
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SMILES for NP0338335 (5H-Cyclopentapyrazine)
C1C=CC2=C1N=CC=N2
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INCHI for NP0338335 (5H-Cyclopentapyrazine)
InChI=1S/C7H6N2/c1-2-6-7(3-1)9-5-4-8-6/h1-2,4-5H,3H2
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SynonymsNot Available
Chemical FormulaC7H6N2
Average Mass118.1359 Da
Monoisotopic Mass118.05310 Da
IUPAC Name5H-cyclopenta[b]pyrazine
Traditional Name5H-cyclopenta[b]pyrazine
CAS Registry NumberNot Available
SMILES
C1C=CC2=C1N=CC=N2
InChI Identifier
InChI=1S/C7H6N2/c1-2-6-7(3-1)9-5-4-8-6/h1-2,4-5H,3H2
InChI KeyRNVGIKWJGFOBOF-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 pyrazines. Pyrazines are compounds containing a pyrazine ring, which is a six-member aromatic heterocycle, that consists of two nitrogen atoms (at positions 1 and 4) and four carbon atoms.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazines  
Sub ClassPyrazines  
Direct ParentPyrazines  
Alternative Parents
Substituents
  • Pyrazine
    • 

  • Heteroaromatic compound
    • 

  • 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
logP0.88ALOGPS
logP0.37ChemAxon
logS-0.09ALOGPS
pKa (Strongest Acidic)10.46ChemAxon
pKa (Strongest Basic)0.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area25.78 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity34.87 m³·mol⁻¹ChemAxon
Polarizability12.16 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0040040  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019727  
KNApSAcK IDNot Available
Chemspider ID16148443  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound12306192  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available