Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 19:44:46 UTC

Update Date

2021-09-26 23:15:08 UTC

HMDB ID

HMDB0258324

Secondary Accession Numbers

None

Metabolite Identification

Common Name

5-(4-Acetamidophenyl)pyrazin-2(1H)-one

Description

5-(4-Acetamidophenyl)pyrazin-2(1H)-one, also known as SK and F 94120, belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group. Based on a literature review a significant number of articles have been published on 5-(4-Acetamidophenyl)pyrazin-2(1H)-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5-(4-acetamidophenyl)pyrazin-2(1h)-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5-(4-Acetamidophenyl)pyrazin-2(1H)-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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

HMDB0258324
     RDKit          3D
5-(4-Acetamidophenyl)pyrazin-2(1H)-one
 28 29  0  0  0  0  0  0  0  0999 V2000
   -5.6132    0.1436    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.2903    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945   -1.4412    0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525    0.5923   -0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    0.3370   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    1.2811   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    1.0704   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -0.0516    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -0.1941    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.7238   -0.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    0.7030   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.5070    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693   -0.6618    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -1.4905    0.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.3613    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.9652    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -0.7721    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -0.3943   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294   -0.2172    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6810    1.2458   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.5614   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    2.1489   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    1.8008   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    0.6583   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    1.6193   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -2.1609    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.8677    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -1.5104    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 17  5  1  0
 15  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
 11 24  1  0
 11 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  END

  Mrv1652309112121452D          

 17 18  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0258324

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(=O)NC1=CC=C(C=C1)C1=NCC(=O)N=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H11N3O2/c1-8(16)15-10-4-2-9(3-5-10)11-6-14-12(17)7-13-11/h2-6H,7H2,1H3,(H,15,16)

> <INCHI_KEY>
VZXIAVMLJCJLPP-UHFFFAOYSA-N

> <FORMULA>
C12H11N3O2

> <MOLECULAR_WEIGHT>
229.239

> <EXACT_MASS>
229.085126606

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
23.60726535630758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[4-(5-oxo-5,6-dihydropyrazin-2-yl)phenyl]acetamide

> <ALOGPS_LOGP>
0.73

> <JCHEM_LOGP>
0.34510747600000014

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.100363694575769

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.442985259865479

> <JCHEM_PKA_STRONGEST_BASIC>
2.3305506825983984

> <JCHEM_POLAR_SURFACE_AREA>
70.89

> <JCHEM_REFRACTIVITY>
63.997800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(5-oxo-6H-pyrazin-2-yl)phenyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0258324
     RDKit          3D
5-(4-Acetamidophenyl)pyrazin-2(1H)-one
 28 29  0  0  0  0  0  0  0  0999 V2000
   -5.6132    0.1436    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.2903    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945   -1.4412    0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525    0.5923   -0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    0.3370   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    1.2811   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    1.0704   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -0.0516    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -0.1941    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.7238   -0.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    0.7030   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.5070    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693   -0.6618    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -1.4905    0.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.3613    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.9652    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -0.7721    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -0.3943   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294   -0.2172    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6810    1.2458   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.5614   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    2.1489   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    1.8008   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    0.6583   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    1.6193   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -2.1609    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.8677    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -1.5104    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 17  5  1  0
 15  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
 11 24  1  0
 11 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.667  -7.700   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334 -11.550   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0      -0.000  -9.240   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9    5                                                       
CONECT   11    8   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   11                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0258324
HETATM    1  C1  UNL     1      -5.613   0.144   0.076  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.171  -0.290   0.209  1.00  0.00           C  
HETATM    3  O1  UNL     1      -3.994  -1.441   0.629  1.00  0.00           O  
HETATM    4  N1  UNL     1      -3.152   0.592  -0.134  1.00  0.00           N  
HETATM    5  C3  UNL     1      -1.777   0.337  -0.062  1.00  0.00           C  
HETATM    6  C4  UNL     1      -0.895   1.281  -0.613  1.00  0.00           C  
HETATM    7  C5  UNL     1       0.449   1.070  -0.553  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.039  -0.052   0.034  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.484  -0.194   0.052  1.00  0.00           C  
HETATM   10  N2  UNL     1       3.206   0.724  -0.478  1.00  0.00           N  
HETATM   11  C8  UNL     1       4.641   0.703  -0.525  1.00  0.00           C  
HETATM   12  C9  UNL     1       5.197  -0.507   0.111  1.00  0.00           C  
HETATM   13  O2  UNL     1       6.469  -0.662   0.143  1.00  0.00           O  
HETATM   14  N3  UNL     1       4.365  -1.491   0.681  1.00  0.00           N  
HETATM   15  C10 UNL     1       3.086  -1.361   0.663  1.00  0.00           C  
HETATM   16  C11 UNL     1       0.173  -0.965   0.567  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.214  -0.772   0.519  1.00  0.00           C  
HETATM   18  H1  UNL     1      -6.012  -0.394  -0.806  1.00  0.00           H  
HETATM   19  H2  UNL     1      -6.129  -0.217   0.979  1.00  0.00           H  
HETATM   20  H3  UNL     1      -5.681   1.246  -0.039  1.00  0.00           H  
HETATM   21  H4  UNL     1      -3.444   1.561  -0.484  1.00  0.00           H  
HETATM   22  H5  UNL     1      -1.340   2.149  -1.068  1.00  0.00           H  
HETATM   23  H6  UNL     1       1.128   1.801  -0.979  1.00  0.00           H  
HETATM   24  H7  UNL     1       4.968   0.658  -1.600  1.00  0.00           H  
HETATM   25  H8  UNL     1       5.087   1.619  -0.077  1.00  0.00           H  
HETATM   26  H9  UNL     1       2.478  -2.161   1.124  1.00  0.00           H  
HETATM   27  H10 UNL     1       0.517  -1.868   1.044  1.00  0.00           H  
HETATM   28  H11 UNL     1      -1.863  -1.510   0.954  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    3    4
CONECT    4    5   21
CONECT    5    6    6   17
CONECT    6    7   22
CONECT    7    8    8   23
CONECT    8    9   16
CONECT    9   10   10   15
CONECT   10   11
CONECT   11   12   24   25
CONECT   12   13   13   14
CONECT   14   15   15
CONECT   15   26
CONECT   16   17   17   27
CONECT   17   28
END

HMDB0258324
     RDKit          3D
5-(4-Acetamidophenyl)pyrazin-2(1H)-one
 28 29  0  0  0  0  0  0  0  0999 V2000
   -5.6132    0.1436    0.0763 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1711   -0.2903    0.2093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9945   -1.4412    0.6292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1525    0.5923   -0.1340 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7772    0.3370   -0.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8945    1.2811   -0.6126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4493    1.0704   -0.5529 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394   -0.0516    0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836   -0.1941    0.0521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2064    0.7238   -0.4775 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6413    0.7030   -0.5252 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1966   -0.5070    0.1111 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4693   -0.6618    0.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3648   -1.4905    0.6809 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0860   -1.3613    0.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1728   -0.9652    0.5670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2139   -0.7721    0.5189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0120   -0.3943   -0.8058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1294   -0.2172    0.9790 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6810    1.2458   -0.0388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4444    1.5614   -0.4835 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3400    2.1489   -1.0682 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1280    1.8008   -0.9785 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9678    0.6583   -1.5997 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0870    1.6193   -0.0771 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4779   -2.1609    1.1235 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5166   -1.8677    1.0444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8630   -1.5104    0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
  8 16  1  0
 16 17  2  0
 17  5  1  0
 15  9  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  4 21  1  0
  6 22  1  0
  7 23  1  0
 11 24  1  0
 11 25  1  0
 15 26  1  0
 16 27  1  0
 17 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[4-(5-oxo-5,6-Dihydropyrazin-2-yl)phenyl]ethanimidate	HMDB
SK And F 94120	HMDB
SK And F-94120	HMDB

Chemical Formula

C₁₂H₁₁N₃O₂

Average Molecular Weight

229.239

Monoisotopic Molecular Weight

229.085126606

IUPAC Name

N-[4-(5-oxo-5,6-dihydropyrazin-2-yl)phenyl]acetamide

Traditional Name

N-[4-(5-oxo-6H-pyrazin-2-yl)phenyl]acetamide

CAS Registry Number

Not Available

SMILES

CC(=O)NC1=CC=C(C=C1)C1=NCC(=O)N=C1

InChI Identifier

InChI=1S/C12H11N3O2/c1-8(16)15-10-4-2-9(3-5-10)11-6-14-12(17)7-13-11/h2-6H,7H2,1H3,(H,15,16)

InChI Key

VZXIAVMLJCJLPP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
Alpha-amino acid or derivatives
N-acetylarylamine
N-arylamide
Acetamide
N-acylimine
Secondary carboxylic acid amide
Ketimine
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

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	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	0.73	ALOGPS
logP	0.35	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Acidic)	10.44	ChemAxon
pKa (Strongest Basic)	2.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	70.89 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64 m³·mol⁻¹	ChemAxon
Polarizability	23.61 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	155.117	30932474
DeepCCS	[M-H]-	152.759	30932474
DeepCCS	[M-2H]-	185.767	30932474
DeepCCS	[M+Na]+	161.21	30932474
AllCCS	[M+H]+	151.1	32859911
AllCCS	[M+H-H2O]+	147.1	32859911
AllCCS	[M+NH4]+	154.8	32859911
AllCCS	[M+Na]+	155.9	32859911
AllCCS	[M-H]-	154.9	32859911
AllCCS	[M+Na-2H]-	154.8	32859911
AllCCS	[M+HCOO]-	154.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
5-(4-Acetamidophenyl)pyrazin-2(1H)-one	CC(=O)NC1=CC=C(C=C1)C1=NCC(=O)N=C1	3288.1	Standard polar	33892256
5-(4-Acetamidophenyl)pyrazin-2(1H)-one	CC(=O)NC1=CC=C(C=C1)C1=NCC(=O)N=C1	2372.6	Standard non polar	33892256
5-(4-Acetamidophenyl)pyrazin-2(1H)-one	CC(=O)NC1=CC=C(C=C1)C1=NCC(=O)N=C1	2632.4	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
5-(4-Acetamidophenyl)pyrazin-2(1H)-one,1TMS,isomer #1	CC(=O)N(C1=CC=C(C2=NCC(=O)N=C2)C=C1)[Si](C)(C)C	2421.2	Semi standard non polar	33892256
5-(4-Acetamidophenyl)pyrazin-2(1H)-one,1TMS,isomer #1	CC(=O)N(C1=CC=C(C2=NCC(=O)N=C2)C=C1)[Si](C)(C)C	2343.6	Standard non polar	33892256
5-(4-Acetamidophenyl)pyrazin-2(1H)-one,1TMS,isomer #1	CC(=O)N(C1=CC=C(C2=NCC(=O)N=C2)C=C1)[Si](C)(C)C	4086.4	Standard polar	33892256
5-(4-Acetamidophenyl)pyrazin-2(1H)-one,1TBDMS,isomer #1	CC(=O)N(C1=CC=C(C2=NCC(=O)N=C2)C=C1)[Si](C)(C)C(C)(C)C	2651.4	Semi standard non polar	33892256
5-(4-Acetamidophenyl)pyrazin-2(1H)-one,1TBDMS,isomer #1	CC(=O)N(C1=CC=C(C2=NCC(=O)N=C2)C=C1)[Si](C)(C)C(C)(C)C	2588.0	Standard non polar	33892256
5-(4-Acetamidophenyl)pyrazin-2(1H)-one,1TBDMS,isomer #1	CC(=O)N(C1=CC=C(C2=NCC(=O)N=C2)C=C1)[Si](C)(C)C(C)(C)C	4175.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4-Acetamidophenyl)pyrazin-2(1H)-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-000i-1910000000-66afa466acb7edfd057f	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 5-(4-Acetamidophenyl)pyrazin-2(1H)-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

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

Not Available

KNApSAcK ID

Not Available

Chemspider ID

110258

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

123682

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 5-(4-Acetamidophenyl)pyrazin-2(1H)-one (HMDB0258324)

MOL for HMDB0258324 (5-(4-Acetamidophenyl)pyrazin-2(1H)-one)

3D MOL for HMDB0258324 (5-(4-Acetamidophenyl)pyrazin-2(1H)-one)

3D SDF for HMDB0258324 (5-(4-Acetamidophenyl)pyrazin-2(1H)-one)

3D-SDF for HMDB0258324 (5-(4-Acetamidophenyl)pyrazin-2(1H)-one)

PDB for HMDB0258324 (5-(4-Acetamidophenyl)pyrazin-2(1H)-one)

3D PDB for HMDB0258324 (5-(4-Acetamidophenyl)pyrazin-2(1H)-one)

SMILES for HMDB0258324 (5-(4-Acetamidophenyl)pyrazin-2(1H)-one)

INCHI for HMDB0258324 (5-(4-Acetamidophenyl)pyrazin-2(1H)-one)

Structure for HMDB0258324 (5-(4-Acetamidophenyl)pyrazin-2(1H)-one)

3D Structure for HMDB0258324 (5-(4-Acetamidophenyl)pyrazin-2(1H)-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra