Hmdb loader

Showing metabocard for 1-Phenyl-5-propyl-1H-pyrazole (HMDB0037144)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 22:23:22 UTC
Update Date2023-02-21 17:25:37 UTC
HMDB IDHMDB0037144
Secondary Accession Numbers
  • HMDB37144
Metabolite Identification
Common Name1-Phenyl-5-propyl-1H-pyrazole
Description1-Phenyl-5-propyl-1H-pyrazole belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group. Based on a literature review very few articles have been published on 1-Phenyl-5-propyl-1H-pyrazole.
Structure
Data?1677000337
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0037144 (1-Phenyl-5-propyl-1H-pyrazole)


  Mrv0541 05061309362D          

 14 15  0  0  0  0            999 V2000
   -0.0986    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0037144 (1-Phenyl-5-propyl-1H-pyrazole)

HMDB0037144
     RDKit          3D
1-Phenyl-5-propyl-1H-pyrazole
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.9609    1.3140    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310    0.4839    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -0.6113    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -1.4327   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -2.5694   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -3.0475   -1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -2.1808   -1.6343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   -1.2089   -0.7774 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.1220   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -0.2486    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    0.7528    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    1.9196    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    2.0541   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    1.0374   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726    2.3359    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    0.8718    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.4881    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    1.1844   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    0.0614   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -1.2608    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -0.1852    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -3.0618   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -3.9220   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -1.1917    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.6331    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    2.7018    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    2.9992   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    1.2052   -1.9919 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  4  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

3D SDF for HMDB0037144 (1-Phenyl-5-propyl-1H-pyrazole)


  Mrv0541 05061309362D          

 14 15  0  0  0  0            999 V2000
   -0.0986    1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6860    1.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    4.7652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    4.3527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2991    2.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0367    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    3.5277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3387    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1637    1.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837    1.8053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    3.1152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    1.8053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7512    2.2902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  2  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
 10  9  1  0  0  0  0
 11  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14 11  1  0  0  0  0
 14 12  1  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0037144

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCC1=CC=NN1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H14N2/c1-2-6-11-9-10-13-14(11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3

> <INCHI_KEY>
VICXKFLOMKMGEH-UHFFFAOYSA-N

> <FORMULA>
C12H14N2

> <MOLECULAR_WEIGHT>
186.253

> <EXACT_MASS>
186.115698458

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
21.391589367090184

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-phenyl-5-propyl-1H-pyrazole

> <ALOGPS_LOGP>
3.48

> <JCHEM_LOGP>
3.225716705333333

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
2.033229768198645

> <JCHEM_POLAR_SURFACE_AREA>
17.82

> <JCHEM_REFRACTIVITY>
58.6944

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.27e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-phenyl-5-propylpyrazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0037144 (1-Phenyl-5-propyl-1H-pyrazole)

HMDB0037144
     RDKit          3D
1-Phenyl-5-propyl-1H-pyrazole
 28 29  0  0  0  0  0  0  0  0999 V2000
   -2.9609    1.3140    1.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2310    0.4839    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4137   -0.6113    0.6762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940   -1.4327   -0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846   -2.5694   -0.9014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2169   -3.0475   -1.7567 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7986   -2.1808   -1.6343 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5416   -1.2089   -0.7774 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4255   -0.1220   -0.4231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2927   -0.2486    0.6323 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1626    0.7528    1.0213 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1146    1.9196    0.2749 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2486    2.0541   -0.7838 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3896    1.0374   -1.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1726    2.3359    0.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9356    0.8718    1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3475    1.4881    1.9633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5084    1.1844   -0.4719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    0.0614   -0.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1547   -1.2608    1.2240 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7634   -0.1852    1.4676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1449   -3.0618   -0.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2279   -3.9220   -2.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2979   -1.1917    1.1977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8450    0.6331    1.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8027    2.7018    0.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648    2.9992   -1.3262 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7343    1.2052   -1.9919 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
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
  8  4  1  0
 14  9  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  2 19  1  0
  3 20  1  0
  3 21  1  0
  5 22  1  0
  6 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END
Download

PDB for HMDB0037144 (1-Phenyl-5-propyl-1H-pyrazole)

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      -0.184   3.291   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.281   2.815   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.136   8.895   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.802   8.125   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.469   8.125   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.425   3.846   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.802   6.585   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.469   6.585   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.366   1.905   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.906   1.905   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.890   3.370   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.136   5.815   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.381   3.370   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       5.136   4.275   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    6                                                       
CONECT    3    4    5                                                       
CONECT    4    3    7                                                       
CONECT    5    3    8                                                       
CONECT    6    2   11                                                       
CONECT    7    4   12                                                       
CONECT    8    5   12                                                       
CONECT    9   10   11                                                       
CONECT   10    9   13                                                       
CONECT   11    6    9   14                                                  
CONECT   12    7    8   14                                                  
CONECT   13   10   14                                                       
CONECT   14   11   12   13                                                  
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END
Download

3D PDB for HMDB0037144 (1-Phenyl-5-propyl-1H-pyrazole)

COMPND    HMDB0037144
HETATM    1  C1  UNL     1      -2.961   1.314   1.061  1.00  0.00           C  
HETATM    2  C2  UNL     1      -2.231   0.484   0.027  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.414  -0.611   0.676  1.00  0.00           C  
HETATM    4  C4  UNL     1      -0.694  -1.433  -0.307  1.00  0.00           C  
HETATM    5  C5  UNL     1      -1.185  -2.569  -0.901  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.217  -3.048  -1.757  1.00  0.00           C  
HETATM    7  N1  UNL     1       0.799  -2.181  -1.634  1.00  0.00           N  
HETATM    8  N2  UNL     1       0.542  -1.209  -0.777  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.426  -0.122  -0.423  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.293  -0.249   0.632  1.00  0.00           C  
HETATM   11  C9  UNL     1       3.163   0.753   1.021  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.115   1.920   0.275  1.00  0.00           C  
HETATM   13  C11 UNL     1       2.249   2.054  -0.784  1.00  0.00           C  
HETATM   14  C12 UNL     1       1.390   1.037  -1.152  1.00  0.00           C  
HETATM   15  H1  UNL     1      -3.173   2.336   0.636  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.936   0.872   1.344  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.348   1.488   1.963  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.508   1.184  -0.472  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.962   0.061  -0.691  1.00  0.00           H  
HETATM   20  H6  UNL     1      -2.155  -1.261   1.224  1.00  0.00           H  
HETATM   21  H7  UNL     1      -0.763  -0.185   1.468  1.00  0.00           H  
HETATM   22  H8  UNL     1      -2.145  -3.062  -0.773  1.00  0.00           H  
HETATM   23  H9  UNL     1      -0.228  -3.922  -2.403  1.00  0.00           H  
HETATM   24  H10 UNL     1       2.298  -1.192   1.198  1.00  0.00           H  
HETATM   25  H11 UNL     1       3.845   0.633   1.864  1.00  0.00           H  
HETATM   26  H12 UNL     1       3.803   2.702   0.589  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.265   2.999  -1.326  1.00  0.00           H  
HETATM   28  H14 UNL     1       0.734   1.205  -1.992  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5    5    8
CONECT    5    6   22
CONECT    6    7    7   23
CONECT    7    8
CONECT    8    9
CONECT    9   10   10   14
CONECT   10   11   24
CONECT   11   12   12   25
CONECT   12   13   26
CONECT   13   14   14   27
CONECT   14   28
END
Download

SMILES for HMDB0037144 (1-Phenyl-5-propyl-1H-pyrazole)

CCCC1=CC=NN1C1=CC=CC=C1
Download

INCHI for HMDB0037144 (1-Phenyl-5-propyl-1H-pyrazole)

InChI=1S/C12H14N2/c1-2-6-11-9-10-13-14(11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
FEMA 3727HMDB
Chemical FormulaC12H14N2
Average Molecular Weight186.253
Monoisotopic Molecular Weight186.115698458
IUPAC Name1-phenyl-5-propyl-1H-pyrazole
Traditional Name1-phenyl-5-propylpyrazole
CAS Registry Number91565-82-1
SMILES
CCCC1=CC=NN1C1=CC=CC=C1
InChI Identifier
InChI=1S/C12H14N2/c1-2-6-11-9-10-13-14(11)12-7-4-3-5-8-12/h3-5,7-10H,2,6H2,1H3
InChI KeyVICXKFLOMKMGEH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azacycle
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Biological roleIndustrial application
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.63 g/LALOGPS
logP3.48ALOGPS
logP3.23ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)2.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.82 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity58.69 m³·mol⁻¹ChemAxon
Polarizability21.39 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+141.18931661259
DarkChem[M-H]-141.131661259
DeepCCS[M+H]+140.72830932474
DeepCCS[M-H]-137.12530932474
DeepCCS[M-2H]-174.1930932474
DeepCCS[M+Na]+149.72830932474
AllCCS[M+H]+141.832859911
AllCCS[M+H-H2O]+137.432859911
AllCCS[M+NH4]+145.832859911
AllCCS[M+Na]+147.032859911
AllCCS[M-H]-145.932859911
AllCCS[M+Na-2H]-146.232859911
AllCCS[M+HCOO]-146.632859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Phenyl-5-propyl-1H-pyrazoleCCCC1=CC=NN1C1=CC=CC=C12354.7Standard polar33892256
1-Phenyl-5-propyl-1H-pyrazoleCCCC1=CC=NN1C1=CC=CC=C11591.4Standard non polar33892256
1-Phenyl-5-propyl-1H-pyrazoleCCCC1=CC=NN1C1=CC=CC=C11571.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a6r-3900000000-2c3b693775257115a3642017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole 10V, Positive-QTOFsplash10-000i-0900000000-f9bd9f9a0e01e0241abf2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole 20V, Positive-QTOFsplash10-000i-1900000000-11b32454a1f973c2dc222016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole 40V, Positive-QTOFsplash10-00kf-9300000000-f66138424bfcf42941492016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole 10V, Negative-QTOFsplash10-000i-0900000000-896fbdd77c39a72fa0572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole 20V, Negative-QTOFsplash10-052r-2900000000-f2c70462b3efa11dc1982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole 40V, Negative-QTOFsplash10-00kf-9700000000-d06b637c99278c6296042016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole 10V, Positive-QTOFsplash10-000i-0900000000-1768e9f778391fc71b8c2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole 20V, Positive-QTOFsplash10-000i-0900000000-6ccf83d00c3765432ebb2021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole 40V, Positive-QTOFsplash10-00ou-6900000000-2c65804def54fff89ad22021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole 10V, Negative-QTOFsplash10-000i-0900000000-518da453fd1641c125492021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole 20V, Negative-QTOFsplash10-000i-0900000000-5e4bafa0c83b9becd6542021-09-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 1-Phenyl-5-propyl-1H-pyrazole 40V, Negative-QTOFsplash10-0006-9400000000-00113c808acb4a12467a2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-04FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-04FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016139
KNApSAcK IDNot Available
Chemspider ID10544932
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14003887
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .