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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 14:22:51 UTC

Update Date

2021-09-26 23:09:19 UTC

HMDB ID

HMDB0254900

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Motapizone

Description

Motapizone belongs to the class of organic compounds known as pyridazinones. Pyridazinones are compounds containing a pyridazine ring which bears a ketone. Based on a literature review very few articles have been published on Motapizone. This compound has been identified in human blood as reported by (PMID: 31557052 ). Motapizone is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Motapizone 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

HMDB0254900
     RDKit          3D
Motapizone
 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.8363    1.0963    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    0.7675   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.2141   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    0.1551   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    0.4450    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -1.1839   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -1.4993   -0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -0.6484   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -1.0457   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -0.2942   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -0.9207   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.2475   -0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    0.1213   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.7362   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    0.7159    0.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    0.1225    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -2.2646   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -2.6057   -0.6757 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    0.2905    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    0.9719    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    2.0938    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.3998   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    1.4081   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    2.1388    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318   -1.9016   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    0.7960   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -0.0260   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    1.1252   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -0.0181    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -2.9424   -0.7581 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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 17  2  0
 17 18  1  0
  8  2  1  0
 18  9  1  0
 16 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  6 25  1  0
 10 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
M  END


  Mrv1652309112116232D          

 18 20  0  0  0  0            999 V2000
    1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    2.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    2.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.1759    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186   -0.5465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387   -1.3312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -0.5465    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6486   -1.9986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4736   -1.9986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7285   -2.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.2681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3937   -2.7832    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
  9 13  1  0  0  0  0
 11 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0254900

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1CC(=O)NN=C1C1=CC(=CS1)N1C=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H12N4OS/c1-8-4-11(17)14-15-12(8)10-5-9(6-18-10)16-3-2-13-7-16/h2-3,5-8H,4H2,1H3,(H,14,17)

> <INCHI_KEY>
NPFVRBCDMFKOPY-UHFFFAOYSA-N

> <FORMULA>
C12H12N4OS

> <MOLECULAR_WEIGHT>
260.32

> <EXACT_MASS>
260.073182196

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
26.59952913051771

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.79

> <JCHEM_LOGP>
1.2213460833333334

> <ALOGPS_LOGS>
-3.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75643719266222

> <JCHEM_PKA_STRONGEST_BASIC>
6.425287475393032

> <JCHEM_POLAR_SURFACE_AREA>
59.28

> <JCHEM_REFRACTIVITY>
79.0462

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[4-(imidazol-1-yl)thiophen-2-yl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0254900
     RDKit          3D
Motapizone
 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.8363    1.0963    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    0.7675   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.2141   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    0.1551   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    0.4450    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -1.1839   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -1.4993   -0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -0.6484   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -1.0457   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -0.2942   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -0.9207   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.2475   -0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    0.1213   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.7362   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    0.7159    0.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    0.1225    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -2.2646   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -2.6057   -0.6757 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    0.2905    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    0.9719    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    2.0938    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.3998   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    1.4081   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    2.1388    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318   -1.9016   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    0.7960   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -0.0260   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    1.1252   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -0.0181    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -2.9424   -0.7581 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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 17  2  0
 17 18  1  0
  8  2  1  0
 18  9  1  0
 16 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  6 25  1  0
 10 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  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       2.468   1.425   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.802   2.195   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.802   3.735   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.136   4.505   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.136   6.045   0.000  0.00  0.00           O+0
HETATM    6  N   UNK     0       6.469   3.735   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       6.469   2.195   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       5.136   1.425   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.136  -0.115   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.381  -1.020   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.906  -2.485   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.366  -2.485   0.000  0.00  0.00           C+0
HETATM   13  S   UNK     0       3.890  -1.020   0.000  0.00  0.00           S+0
HETATM   14  N   UNK     0       6.811  -3.731   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       8.351  -3.731   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       8.827  -5.195   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       7.581  -6.101   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.335  -5.195   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   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14   11   15   18                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   14                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   40    0
END

COMPND    HMDB0254900
HETATM    1  C1  UNL     1      -1.836   1.096   1.465  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.975   0.767  -0.020  1.00  0.00           C  
HETATM    3  C3  UNL     1      -3.346   1.214  -0.453  1.00  0.00           C  
HETATM    4  C4  UNL     1      -4.361   0.155  -0.119  1.00  0.00           C  
HETATM    5  O1  UNL     1      -5.476   0.445   0.350  1.00  0.00           O  
HETATM    6  N1  UNL     1      -3.957  -1.184  -0.375  1.00  0.00           N  
HETATM    7  N2  UNL     1      -2.627  -1.499  -0.445  1.00  0.00           N  
HETATM    8  C5  UNL     1      -1.703  -0.648  -0.290  1.00  0.00           C  
HETATM    9  C6  UNL     1      -0.281  -1.046  -0.376  1.00  0.00           C  
HETATM   10  C7  UNL     1       0.850  -0.294  -0.242  1.00  0.00           C  
HETATM   11  C8  UNL     1       2.030  -0.921  -0.369  1.00  0.00           C  
HETATM   12  N3  UNL     1       3.313  -0.247  -0.251  1.00  0.00           N  
HETATM   13  C9  UNL     1       4.132   0.121  -1.252  1.00  0.00           C  
HETATM   14  C10 UNL     1       5.255   0.736  -0.700  1.00  0.00           C  
HETATM   15  N4  UNL     1       5.072   0.716   0.623  1.00  0.00           N  
HETATM   16  C11 UNL     1       3.900   0.123   0.904  1.00  0.00           C  
HETATM   17  C12 UNL     1       2.003  -2.265  -0.623  1.00  0.00           C  
HETATM   18  S1  UNL     1       0.328  -2.606  -0.676  1.00  0.00           S  
HETATM   19  H1  UNL     1      -1.197   0.291   1.890  1.00  0.00           H  
HETATM   20  H2  UNL     1      -2.847   0.972   1.903  1.00  0.00           H  
HETATM   21  H3  UNL     1      -1.417   2.094   1.603  1.00  0.00           H  
HETATM   22  H4  UNL     1      -1.207   1.400  -0.533  1.00  0.00           H  
HETATM   23  H5  UNL     1      -3.426   1.408  -1.538  1.00  0.00           H  
HETATM   24  H6  UNL     1      -3.662   2.139   0.072  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.732  -1.902  -0.506  1.00  0.00           H  
HETATM   26  H8  UNL     1       0.753   0.796  -0.035  1.00  0.00           H  
HETATM   27  H9  UNL     1       3.964  -0.026  -2.314  1.00  0.00           H  
HETATM   28  H10 UNL     1       6.066   1.125  -1.271  1.00  0.00           H  
HETATM   29  H11 UNL     1       3.518  -0.018   1.922  1.00  0.00           H  
HETATM   30  H12 UNL     1       2.868  -2.942  -0.758  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    8   22
CONECT    3    4   23   24
CONECT    4    5    5    6
CONECT    6    7   25
CONECT    7    8    8
CONECT    8    9
CONECT    9   10   10   18
CONECT   10   11   26
CONECT   11   12   17   17
CONECT   12   13   16
CONECT   13   14   14   27
CONECT   14   15   28
CONECT   15   16   16
CONECT   16   29
CONECT   17   18   30
END

HMDB0254900
     RDKit          3D
Motapizone
 30 32  0  0  0  0  0  0  0  0999 V2000
   -1.8363    1.0963    1.4648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9751    0.7675   -0.0204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3458    1.2141   -0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3610    0.1551   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4763    0.4450    0.3499 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9574   -1.1839   -0.3753 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6267   -1.4993   -0.4448 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7025   -0.6484   -0.2904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2815   -1.0457   -0.3761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8496   -0.2942   -0.2422 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0299   -0.9207   -0.3694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3130   -0.2475   -0.2513 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1315    0.1213   -1.2517 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2552    0.7362   -0.7004 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0723    0.7159    0.6235 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998    0.1225    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033   -2.2646   -0.6235 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3280   -2.6057   -0.6757 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1969    0.2905    1.8896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8475    0.9719    1.9029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4168    2.0938    1.6030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2074    1.3998   -0.5330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263    1.4081   -1.5384 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6625    2.1388    0.0721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7318   -1.9016   -0.5055 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533    0.7960   -0.0352 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9635   -0.0260   -2.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0659    1.1252   -1.2714 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5185   -0.0181    1.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679   -2.9424   -0.7581 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  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 11 17  2  0
 17 18  1  0
  8  2  1  0
 18  9  1  0
 16 12  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  2 22  1  0
  3 23  1  0
  3 24  1  0
  6 25  1  0
 10 26  1  0
 13 27  1  0
 14 28  1  0
 16 29  1  0
 17 30  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydro-6-(4-(1H-imidazol-1-yl)-2-thienyl)-5-methyl-3(2H)-pyridazinone	MeSH

Chemical Formula

C₁₂H₁₂N₄OS

Average Molecular Weight

260.32

Monoisotopic Molecular Weight

260.073182196

IUPAC Name

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

Traditional Name

6-[4-(imidazol-1-yl)thiophen-2-yl]-5-methyl-4,5-dihydro-2H-pyridazin-3-one

CAS Registry Number

Not Available

SMILES

CC1CC(=O)NN=C1C1=CC(=CS1)N1C=CN=C1

InChI Identifier

InChI=1S/C12H12N4OS/c1-8-4-11(17)14-15-12(8)10-5-9(6-18-10)16-3-2-13-7-16/h2-3,5-8H,4H2,1H3,(H,14,17)

InChI Key

NPFVRBCDMFKOPY-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridazinones. Pyridazinones are compounds containing a pyridazine ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyridazines and derivatives

Direct Parent

Pyridazinones

Alternative Parents

Substituents

Pyridazinone
N-substituted imidazole
Azole
Imidazole
Thiophene
Heteroaromatic compound
Azacycle
Carboxylic acid derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
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	1.79	ALOGPS
logP	1.22	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.76	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	79.05 m³·mol⁻¹	ChemAxon
Polarizability	26.6 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]+	156.969	30932474
DeepCCS	[M-H]-	154.611	30932474
DeepCCS	[M-2H]-	187.498	30932474
DeepCCS	[M+Na]+	163.063	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Motapizone	CC1CC(=O)NN=C1C1=CC(=CS1)N1C=CN=C1	3094.9	Standard polar	33892256
Motapizone	CC1CC(=O)NN=C1C1=CC(=CS1)N1C=CN=C1	2346.9	Standard non polar	33892256
Motapizone	CC1CC(=O)NN=C1C1=CC(=CS1)N1C=CN=C1	2809.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Motapizone,1TMS,isomer #1	CC1CC(=O)N([Si](C)(C)C)N=C1C1=CC(N2C=CN=C2)=CS1	2628.1	Semi standard non polar	33892256
Motapizone,1TMS,isomer #1	CC1CC(=O)N([Si](C)(C)C)N=C1C1=CC(N2C=CN=C2)=CS1	2752.7	Standard non polar	33892256
Motapizone,1TMS,isomer #1	CC1CC(=O)N([Si](C)(C)C)N=C1C1=CC(N2C=CN=C2)=CS1	4114.7	Standard polar	33892256
Motapizone,1TBDMS,isomer #1	CC1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC(N2C=CN=C2)=CS1	2811.9	Semi standard non polar	33892256
Motapizone,1TBDMS,isomer #1	CC1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC(N2C=CN=C2)=CS1	2974.7	Standard non polar	33892256
Motapizone,1TBDMS,isomer #1	CC1CC(=O)N([Si](C)(C)C(C)(C)C)N=C1C1=CC(N2C=CN=C2)=CS1	4183.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Motapizone GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f9y-4590000000-0335e720f0b57fde4f04	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Motapizone 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 - Motapizone 10V, Positive-QTOF	splash10-03di-0090000000-2ff94500665c98d1c9f2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Motapizone 20V, Positive-QTOF	splash10-03di-0090000000-b774474b8cf62205e00e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Motapizone 40V, Positive-QTOF	splash10-02vl-1950000000-a5a0d24f1c28bdae87d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Motapizone 10V, Negative-QTOF	splash10-0a4i-0090000000-d6d4232b40ae3f16c1eb	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Motapizone 20V, Negative-QTOF	splash10-0a4i-0490000000-5a9d23c30ba773a01fff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Motapizone 40V, Negative-QTOF	splash10-01bc-7950000000-662b051e868cdf95330e	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

59231

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

65819

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 Motapizone (HMDB0254900)

MOL for HMDB0254900 (Motapizone)

3D MOL for HMDB0254900 (Motapizone)

3D SDF for HMDB0254900 (Motapizone)

3D-SDF for HMDB0254900 (Motapizone)

PDB for HMDB0254900 (Motapizone)

3D PDB for HMDB0254900 (Motapizone)

SMILES for HMDB0254900 (Motapizone)

INCHI for HMDB0254900 (Motapizone)

Structure for HMDB0254900 (Motapizone)

3D Structure for HMDB0254900 (Motapizone)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra