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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 07:12:24 UTC

Update Date

2021-09-26 23:01:34 UTC

HMDB ID

HMDB0250224

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone

Description

CI-930 belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond. Based on a literature review very few articles have been published on CI-930. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,5-dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2h)-pyridazinone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone 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

HMDB0250224
     RDKit          3D
4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone
 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.7084    1.2916    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -0.2103    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061   -0.7662    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495   -0.9312   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.8506   -0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -1.1864   -1.6508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -0.9455   -1.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.5076   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -0.3108   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -0.5757   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -0.3889   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    0.0827   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    0.2696   -0.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    1.3351    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    1.1002    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -0.1338   -0.4203 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -0.6333   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    0.3556    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    0.1586    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    1.6331    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    1.5395    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    1.8269    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -0.6817    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033   -1.7353    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -0.0671    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -1.5441   -2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -0.9483   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -0.5974   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    2.2235    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    1.7394    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -1.6296   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562    0.7221    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.3663    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 18  1  0
 18 19  2  0
  8  2  1  0
 19  9  1  0
 17 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END


  Mrv1533004241521112D          

 19 21  0  0  0  0            999 V2000
   -0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    9.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    5.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    4.2911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.7036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    3.4661    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    2.1965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 15 19  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250224

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(=O)NN=C1C1=CC=C(C=C1)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O/c1-10-8-13(19)16-17-14(10)11-2-4-12(5-3-11)18-7-6-15-9-18/h2-7,9-10H,8H2,1H3,(H,16,19)

> <INCHI_KEY>
AEZZPAQOEUQNBB-UHFFFAOYSA-N

> <FORMULA>
C14H14N4O

> <MOLECULAR_WEIGHT>
254.293

> <EXACT_MASS>
254.116761087

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
27.133029709227948

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-[4-(1H-imidazol-1-yl)phenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

> <ALOGPS_LOGP>
1.82

> <JCHEM_LOGP>
1.3084647103333336

> <ALOGPS_LOGS>
-2.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.787412887393462

> <JCHEM_PKA_STRONGEST_BASIC>
6.431921492442888

> <JCHEM_POLAR_SURFACE_AREA>
59.28

> <JCHEM_REFRACTIVITY>
82.1563

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
imazodan,5-methyl

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250224
     RDKit          3D
4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone
 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.7084    1.2916    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -0.2103    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061   -0.7662    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495   -0.9312   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.8506   -0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -1.1864   -1.6508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -0.9455   -1.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.5076   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -0.3108   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -0.5757   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -0.3889   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    0.0827   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    0.2696   -0.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    1.3351    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    1.1002    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -0.1338   -0.4203 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -0.6333   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    0.3556    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    0.1586    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    1.6331    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    1.5395    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    1.8269    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -0.6817    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033   -1.7353    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -0.0671    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -1.5441   -2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -0.9483   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -0.5974   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    2.2235    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    1.7394    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -1.6296   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562    0.7221    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.3663    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 18  1  0
 18 19  2  0
  8  2  1  0
 19  9  1  0
 17 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0      -1.334  12.630   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.000  13.400   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  14.940   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  15.710   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       1.334  17.250   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       2.667  14.940   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       2.667  13.400   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       1.334  12.630   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  11.090   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  10.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.667   8.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   8.010   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   8.780   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.000  10.320   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       1.334   6.470   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       2.580   5.565   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.104   4.100   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       0.564   4.100   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       0.088   5.565   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    2    9                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13    9                                                       
CONECT   15   12   16   19                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   15                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   42    0
END

COMPND    HMDB0250224
HETATM    1  C1  UNL     1      -2.708   1.292   1.109  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.622  -0.210   0.839  1.00  0.00           C  
HETATM    3  C3  UNL     1      -4.006  -0.766   0.784  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.550  -0.931  -0.567  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.804  -0.851  -0.794  1.00  0.00           O  
HETATM    6  N1  UNL     1      -3.666  -1.186  -1.651  1.00  0.00           N  
HETATM    7  N2  UNL     1      -2.310  -0.946  -1.447  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.807  -0.508  -0.343  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.364  -0.311  -0.303  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.453  -0.576  -1.386  1.00  0.00           C  
HETATM   11  C8  UNL     1       1.818  -0.389  -1.347  1.00  0.00           C  
HETATM   12  C9  UNL     1       2.424   0.083  -0.187  1.00  0.00           C  
HETATM   13  N3  UNL     1       3.838   0.270  -0.166  1.00  0.00           N  
HETATM   14  C10 UNL     1       4.540   1.335   0.249  1.00  0.00           C  
HETATM   15  C11 UNL     1       5.895   1.100   0.097  1.00  0.00           C  
HETATM   16  N4  UNL     1       5.993  -0.134  -0.420  1.00  0.00           N  
HETATM   17  C12 UNL     1       4.738  -0.633  -0.578  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.639   0.356   0.908  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.282   0.159   0.836  1.00  0.00           C  
HETATM   20  H1  UNL     1      -3.780   1.633   1.012  1.00  0.00           H  
HETATM   21  H2  UNL     1      -2.422   1.539   2.150  1.00  0.00           H  
HETATM   22  H3  UNL     1      -2.111   1.827   0.348  1.00  0.00           H  
HETATM   23  H4  UNL     1      -2.125  -0.682   1.738  1.00  0.00           H  
HETATM   24  H5  UNL     1      -4.103  -1.735   1.354  1.00  0.00           H  
HETATM   25  H6  UNL     1      -4.703  -0.067   1.330  1.00  0.00           H  
HETATM   26  H7  UNL     1      -4.048  -1.544  -2.563  1.00  0.00           H  
HETATM   27  H8  UNL     1      -0.023  -0.948  -2.304  1.00  0.00           H  
HETATM   28  H9  UNL     1       2.452  -0.597  -2.197  1.00  0.00           H  
HETATM   29  H10 UNL     1       4.086   2.223   0.637  1.00  0.00           H  
HETATM   30  H11 UNL     1       6.736   1.739   0.329  1.00  0.00           H  
HETATM   31  H12 UNL     1       4.583  -1.630  -0.986  1.00  0.00           H  
HETATM   32  H13 UNL     1       2.056   0.722   1.830  1.00  0.00           H  
HETATM   33  H14 UNL     1      -0.378   0.366   1.692  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3    8   23
CONECT    3    4   24   25
CONECT    4    5    5    6
CONECT    6    7   26
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   10   19
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13   18
CONECT   13   14   17
CONECT   14   15   15   29
CONECT   15   16   30
CONECT   16   17   17
CONECT   17   31
CONECT   18   19   19   32
CONECT   19   33
END

HMDB0250224
     RDKit          3D
4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone
 33 35  0  0  0  0  0  0  0  0999 V2000
   -2.7084    1.2916    1.1086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6224   -0.2103    0.8394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0061   -0.7662    0.7836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5495   -0.9312   -0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8044   -0.8506   -0.7942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6661   -1.1864   -1.6508 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3098   -0.9455   -1.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8066   -0.5076   -0.3431 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643   -0.3108   -0.3025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4530   -0.5757   -1.3864 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8181   -0.3889   -1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4241    0.0827   -0.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8377    0.2696   -0.1662 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5398    1.3351    0.2491 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8945    1.1002    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9927   -0.1338   -0.4203 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7384   -0.6333   -0.5780 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6394    0.3556    0.9080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    0.1586    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7805    1.6331    1.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216    1.5395    2.1495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1111    1.8269    0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250   -0.6817    1.7378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1033   -1.7353    1.3538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7033   -0.0671    1.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0484   -1.5441   -2.5631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0233   -0.9483   -2.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4519   -0.5974   -2.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0864    2.2235    0.6369 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7356    1.7394    0.3294 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5829   -1.6296   -0.9863 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0562    0.7221    1.8296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3784    0.3663    1.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 12 18  1  0
 18 19  2  0
  8  2  1  0
 19  9  1  0
 17 13  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  3 24  1  0
  3 25  1  0
  6 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 15 30  1  0
 17 31  1  0
 18 32  1  0
 19 33  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone	MeSH
CI 930 hydrochloride	MeSH

Chemical Formula

C₁₄H₁₄N₄O

Average Molecular Weight

254.293

Monoisotopic Molecular Weight

254.116761087

IUPAC Name

6-[4-(1H-imidazol-1-yl)phenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

Traditional Name

imazodan,5-methyl

CAS Registry Number

Not Available

SMILES

CC1CC(=O)NN=C1C1=CC=C(C=C1)N1C=CN=C1

InChI Identifier

InChI=1S/C14H14N4O/c1-10-8-13(19)16-17-14(10)11-2-4-12(5-3-11)18-7-6-15-9-18/h2-7,9-10H,8H2,1H3,(H,16,19)

InChI Key

AEZZPAQOEUQNBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Imidazoles

Direct Parent

Phenylimidazoles

Alternative Parents

Substituents

1-phenylimidazole
Pyridazinone
Monocyclic benzene moiety
N-substituted imidazole
Pyridazine
Benzenoid
Heteroaromatic compound
Carboxylic acid derivative
Azacycle
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
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)

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	1.82	ALOGPS
logP	1.31	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	11.79	ChemAxon
pKa (Strongest Basic)	6.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	59.28 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	82.16 m³·mol⁻¹	ChemAxon
Polarizability	27.13 Å³	ChemAxon
Number of Rings	3	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]+	162.053	30932474
DeepCCS	[M-H]-	159.695	30932474
DeepCCS	[M-2H]-	192.582	30932474
DeepCCS	[M+Na]+	168.147	30932474
AllCCS	[M+H]+	160.0	32859911
AllCCS	[M+H-H2O]+	156.1	32859911
AllCCS	[M+NH4]+	163.6	32859911
AllCCS	[M+Na]+	164.7	32859911
AllCCS	[M-H]-	164.0	32859911
AllCCS	[M+Na-2H]-	163.6	32859911
AllCCS	[M+HCOO]-	163.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone	CC1CC(=O)NN=C1C1=CC=C(C=C1)N1C=CN=C1	3485.3	Standard polar	33892256
4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone	CC1CC(=O)NN=C1C1=CC=C(C=C1)N1C=CN=C1	2537.8	Standard non polar	33892256
4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone	CC1CC(=O)NN=C1C1=CC=C(C=C1)N1C=CN=C1	2819.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone,1TMS,isomer #1	CC1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N2C=CN=C2)C=C1	2570.4	Semi standard non polar	33892256
4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone,1TMS,isomer #1	CC1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N2C=CN=C2)C=C1	2867.6	Standard non polar	33892256
4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone,1TMS,isomer #1	CC1CC(=O)N([Si](C)(C)C)N=C1C1=CC=C(N2C=CN=C2)C=C1	4088.0	Standard polar	33892256
4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone,1TBDMS,isomer #1	CC1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N2C=CN=C2)C=C1	2790.9	Semi standard non polar	33892256
4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone,1TBDMS,isomer #1	CC1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N2C=CN=C2)C=C1	3075.7	Standard non polar	33892256
4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone,1TBDMS,isomer #1	CC1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC=C(N2C=CN=C2)C=C1	4145.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone GC-MS (Non-derivatized) - 70eV, Positive	splash10-004j-2690000000-adddf4d114d2cffda1cb	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone 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 - 4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone 10V, Positive-QTOF	splash10-0a4i-0090000000-7e6aeb9152dc35aa0a13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone 20V, Positive-QTOF	splash10-0a4i-0190000000-74b76622b4ceb3cd8fc4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone 40V, Positive-QTOF	splash10-06yk-0930000000-691fe65e76cd38010451	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone 10V, Negative-QTOF	splash10-0udi-0090000000-5002500034af4040df24	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone 20V, Negative-QTOF	splash10-0udi-1090000000-c0a9b779d7aa6cf45c3c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone 40V, Negative-QTOF	splash10-0a4l-4390000000-4ea09db8ef79d9c994e3	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

2288339

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

3021729

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 4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone (HMDB0250224)

MOL for HMDB0250224 (4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone)

3D MOL for HMDB0250224 (4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone)

3D SDF for HMDB0250224 (4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone)

3D-SDF for HMDB0250224 (4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone)

PDB for HMDB0250224 (4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone)

3D PDB for HMDB0250224 (4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone)

SMILES for HMDB0250224 (4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone)

INCHI for HMDB0250224 (4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone)

Structure for HMDB0250224 (4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone)

3D Structure for HMDB0250224 (4,5-Dihydro-6-(4-(imidazol-1-yl)phenyl)-5-methyl-3(2H)-pyridazinone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra