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Showing metabocard for 3-Nonyl-1H-pyrazole (HMDB0034210)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 19:00:43 UTC
Update Date2023-02-21 17:24:01 UTC
HMDB IDHMDB0034210
Secondary Accession Numbers
  • HMDB34210
Metabolite Identification
Common Name3-Nonyl-1H-pyrazole
Description3-Nonyl-1H-pyrazole belongs to the class of organic compounds known as pyrazoles. Pyrazoles are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms. 3-Nonyl-1H-pyrazole has been detected, but not quantified in, herbs and spices. This could make 3-nonyl-1H-pyrazole a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Nonyl-1H-pyrazole.
Structure
Data?1677000241
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0034210 (3-Nonyl-1H-pyrazole)


  Mrv0541 05061307392D          

 14 14  0  0  0  0            999 V2000
   -3.8400    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    5.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    6.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    6.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
Download

3D MOL for HMDB0034210 (3-Nonyl-1H-pyrazole)

HMDB0034210
     RDKit          3D
3-Nonyl-1H-pyrazole
 36 36  0  0  0  0  0  0  0  0999 V2000
    6.0525   -0.6107   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -0.8316   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    0.3437    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    0.0984   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.2218    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    0.9373   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -0.3124    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -0.6106    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.5032    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    0.1061    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457    0.3709   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019   -0.1821   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549   -0.7688    0.4661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103   -0.6043    1.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099   -1.5666   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626    0.0030   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952   -0.0523    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060   -0.9573   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -1.7470    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.4408    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    1.2339   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.8091    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.1606   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    2.2051   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    1.3079    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    0.8518   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.8318    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.3507    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -1.1744    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -0.7983   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -1.5193    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    1.4616    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    0.6554    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726    0.9261   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0143   -0.1644   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805   -1.2786    0.8403 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  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
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
M  END
Download

3D SDF for HMDB0034210 (3-Nonyl-1H-pyrazole)


  Mrv0541 05061307392D          

 14 14  0  0  0  0            999 V2000
   -3.8400    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1255    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4110    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6966    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9821    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2676    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4468    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1613    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8758    5.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3439    5.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960    5.9162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5902    5.6386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4835    6.6306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6765    6.4591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  8  1  0  0  0  0
 11 10  2  0  0  0  0
 12  9  1  0  0  0  0
 12 10  1  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 14 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0034210

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCCCCCCC1=NNC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H22N2/c1-2-3-4-5-6-7-8-9-12-10-11-13-14-12/h10-11H,2-9H2,1H3,(H,13,14)

> <INCHI_KEY>
DAVDEZKGACPNHN-UHFFFAOYSA-N

> <FORMULA>
C12H22N2

> <MOLECULAR_WEIGHT>
194.3165

> <EXACT_MASS>
194.178298714

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
25.199366904356072

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-nonyl-1H-pyrazole

> <ALOGPS_LOGP>
5.20

> <JCHEM_LOGP>
4.221316479

> <ALOGPS_LOGS>
-3.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.23291164465143

> <JCHEM_PKA_STRONGEST_BASIC>
2.941047164593429

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
61.17079999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.55e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nonyl-1H-pyrazole

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0034210 (3-Nonyl-1H-pyrazole)

HMDB0034210
     RDKit          3D
3-Nonyl-1H-pyrazole
 36 36  0  0  0  0  0  0  0  0999 V2000
    6.0525   -0.6107   -0.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5855   -0.8316   -0.4607 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7596    0.3437    0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    0.0984   -0.2615 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    1.2218    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0146    0.9373   -0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4984   -0.3124    0.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9499   -0.6106    0.2132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8581    0.5032    0.6856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2547    0.1061    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9457    0.3709   -0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2019   -0.1821   -0.7380 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2549   -0.7688    0.4661 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1103   -0.6043    1.1027 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6099   -1.5666   -0.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4626    0.0030   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1952   -0.0523    0.7896 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4060   -0.9573   -1.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2768   -1.7470    0.0611 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9023    0.4408    1.1240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0860    1.2339   -0.5381 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0297   -0.8091    0.3611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1366   -0.1606   -1.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7435    2.2051   -0.1882 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5376    1.3079    1.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0617    0.8518   -1.2403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6226    1.8318    0.1218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3471   -0.3507    1.6020 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0689   -1.1744    0.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1341   -0.7983   -0.8470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2217   -1.5193    0.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6378    1.4616    0.1750 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7857    0.6554    1.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5726    0.9261   -1.6937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0143   -0.1644   -1.4763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0805   -1.2786    0.8403 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  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 14 10  2  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
  4 22  1  0
  4 23  1  0
  5 24  1  0
  5 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
 11 34  1  0
 12 35  1  0
 13 36  1  0
M  END
Download

PDB for HMDB0034210 (3-Nonyl-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      -7.168   9.755   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.834  10.525   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.501   9.755   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.167  10.525   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.833   9.755   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.500  10.525   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.834   9.755   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.168  10.525   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.501   9.755   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.242   9.899   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       7.273  11.044   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.835  10.525   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       6.503  12.377   0.000  0.00  0.00           N+0
HETATM   14  N   UNK     0       4.996  12.057   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   12                                                       
CONECT   10   11   12                                                       
CONECT   11   10   13                                                       
CONECT   12    9   10   14                                                  
CONECT   13   11   14                                                       
CONECT   14   12   13                                                       
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
Download

3D PDB for HMDB0034210 (3-Nonyl-1H-pyrazole)

COMPND    HMDB0034210
HETATM    1  C1  UNL     1       6.053  -0.611  -0.170  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.585  -0.832  -0.461  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.760   0.344   0.042  1.00  0.00           C  
HETATM    4  C4  UNL     1       2.288   0.098  -0.262  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.426   1.222   0.211  1.00  0.00           C  
HETATM    6  C6  UNL     1      -0.015   0.937  -0.120  1.00  0.00           C  
HETATM    7  C7  UNL     1      -0.498  -0.312   0.527  1.00  0.00           C  
HETATM    8  C8  UNL     1      -1.950  -0.611   0.213  1.00  0.00           C  
HETATM    9  C9  UNL     1      -2.858   0.503   0.686  1.00  0.00           C  
HETATM   10  C10 UNL     1      -4.255   0.106   0.327  1.00  0.00           C  
HETATM   11  C11 UNL     1      -4.946   0.371  -0.833  1.00  0.00           C  
HETATM   12  C12 UNL     1      -6.202  -0.182  -0.738  1.00  0.00           C  
HETATM   13  N1  UNL     1      -6.255  -0.769   0.466  1.00  0.00           N  
HETATM   14  N2  UNL     1      -5.110  -0.604   1.103  1.00  0.00           N  
HETATM   15  H1  UNL     1       6.610  -1.567  -0.147  1.00  0.00           H  
HETATM   16  H2  UNL     1       6.463   0.003  -1.018  1.00  0.00           H  
HETATM   17  H3  UNL     1       6.195  -0.052   0.790  1.00  0.00           H  
HETATM   18  H4  UNL     1       4.406  -0.957  -1.541  1.00  0.00           H  
HETATM   19  H5  UNL     1       4.277  -1.747   0.061  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.902   0.441   1.124  1.00  0.00           H  
HETATM   21  H7  UNL     1       4.086   1.234  -0.538  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.030  -0.809   0.361  1.00  0.00           H  
HETATM   23  H9  UNL     1       2.137  -0.161  -1.311  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.744   2.205  -0.188  1.00  0.00           H  
HETATM   25  H11 UNL     1       1.538   1.308   1.324  1.00  0.00           H  
HETATM   26  H12 UNL     1      -0.062   0.852  -1.240  1.00  0.00           H  
HETATM   27  H13 UNL     1      -0.623   1.832   0.122  1.00  0.00           H  
HETATM   28  H14 UNL     1      -0.347  -0.351   1.602  1.00  0.00           H  
HETATM   29  H15 UNL     1       0.069  -1.174   0.075  1.00  0.00           H  
HETATM   30  H16 UNL     1      -2.134  -0.798  -0.847  1.00  0.00           H  
HETATM   31  H17 UNL     1      -2.222  -1.519   0.795  1.00  0.00           H  
HETATM   32  H18 UNL     1      -2.638   1.462   0.175  1.00  0.00           H  
HETATM   33  H19 UNL     1      -2.786   0.655   1.783  1.00  0.00           H  
HETATM   34  H20 UNL     1      -4.573   0.926  -1.694  1.00  0.00           H  
HETATM   35  H21 UNL     1      -7.014  -0.164  -1.476  1.00  0.00           H  
HETATM   36  H22 UNL     1      -7.080  -1.279   0.840  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18   19
CONECT    3    4   20   21
CONECT    4    5   22   23
CONECT    5    6   24   25
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   10   32   33
CONECT   10   11   14   14
CONECT   11   12   12   34
CONECT   12   13   35
CONECT   13   14   36
END
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SMILES for HMDB0034210 (3-Nonyl-1H-pyrazole)

CCCCCCCCCC1=NNC=C1
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INCHI for HMDB0034210 (3-Nonyl-1H-pyrazole)

InChI=1S/C12H22N2/c1-2-3-4-5-6-7-8-9-12-10-11-13-14-12/h10-11H,2-9H2,1H3,(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-N,N-bis(2-hydroxyethyl)-propanamideHMDB
Chemical FormulaC12H22N2
Average Molecular Weight194.3165
Monoisotopic Molecular Weight194.178298714
IUPAC Name3-nonyl-1H-pyrazole
Traditional Name3-nonyl-1H-pyrazole
CAS Registry Number72738-01-3
SMILES
CCCCCCCCCC1=NNC=C1
InChI Identifier
InChI=1S/C12H22N2/c1-2-3-4-5-6-7-8-9-12-10-11-13-14-12/h10-11H,2-9H2,1H3,(H,13,14)
InChI KeyDAVDEZKGACPNHN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as pyrazoles. Pyrazoles are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPyrazoles
Alternative Parents
Substituents
  • Heteroaromatic compound
  • Pyrazole
  • 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 locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point47.5 - 49.5 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.096 g/LALOGPS
logP5.2ALOGPS
logP4.22ChemAxon
logS-3.3ALOGPS
pKa (Strongest Acidic)15.23ChemAxon
pKa (Strongest Basic)2.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area28.68 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity61.17 m³·mol⁻¹ChemAxon
Polarizability25.2 ųChemAxon
Number of Rings1ChemAxon
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]+148.04131661259
DarkChem[M-H]-148.32631661259
DeepCCS[M+H]+154.38830932474
DeepCCS[M-H]-150.37830932474
DeepCCS[M-2H]-188.37630932474
DeepCCS[M+Na]+164.0430932474
AllCCS[M+H]+149.132859911
AllCCS[M+H-H2O]+145.132859911
AllCCS[M+NH4]+152.832859911
AllCCS[M+Na]+153.932859911
AllCCS[M-H]-154.932859911
AllCCS[M+Na-2H]-155.932859911
AllCCS[M+HCOO]-157.132859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Nonyl-1H-pyrazoleCCCCCCCCCC1=NNC=C12419.9Standard polar33892256
3-Nonyl-1H-pyrazoleCCCCCCCCCC1=NNC=C11648.1Standard non polar33892256
3-Nonyl-1H-pyrazoleCCCCCCCCCC1=NNC=C11724.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Nonyl-1H-pyrazole,1TMS,isomer #1CCCCCCCCCC1=NN([Si](C)(C)C)C=C11757.2Semi standard non polar33892256
3-Nonyl-1H-pyrazole,1TMS,isomer #1CCCCCCCCCC1=NN([Si](C)(C)C)C=C11788.3Standard non polar33892256
3-Nonyl-1H-pyrazole,1TBDMS,isomer #1CCCCCCCCCC1=NN([Si](C)(C)C(C)(C)C)C=C11955.3Semi standard non polar33892256
3-Nonyl-1H-pyrazole,1TBDMS,isomer #1CCCCCCCCCC1=NN([Si](C)(C)C(C)(C)C)C=C11978.7Standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nonyl-1H-pyrazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-0012-9300000000-27c25a5ec3dfdbee87302017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nonyl-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 - 3-Nonyl-1H-pyrazole 10V, Positive-QTOFsplash10-0002-0900000000-afcdee8b637e04c2ef2d2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonyl-1H-pyrazole 20V, Positive-QTOFsplash10-014j-5900000000-5dc6a13c89a93f2e2e642016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonyl-1H-pyrazole 40V, Positive-QTOFsplash10-05mo-9100000000-800364056eff85ae14112016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonyl-1H-pyrazole 10V, Negative-QTOFsplash10-0006-0900000000-dcf8970bd472420dd8182016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonyl-1H-pyrazole 20V, Negative-QTOFsplash10-0296-1900000000-074fdaeb2b2ae10d03242016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonyl-1H-pyrazole 40V, Negative-QTOFsplash10-0fvl-8900000000-d09780f7c1f1e4821fa02016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonyl-1H-pyrazole 10V, Positive-QTOFsplash10-0002-3900000000-d10b185cc36b0b50aa4c2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonyl-1H-pyrazole 20V, Positive-QTOFsplash10-0aor-9300000000-ceed36d2ae6d257f37442021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonyl-1H-pyrazole 40V, Positive-QTOFsplash10-067l-9100000000-dd23a457e6d9270c3ec42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonyl-1H-pyrazole 10V, Negative-QTOFsplash10-0006-0900000000-20ba119d168830595e7c2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonyl-1H-pyrazole 20V, Negative-QTOFsplash10-0006-0900000000-980aceda4762ec3389d02021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Nonyl-1H-pyrazole 40V, Negative-QTOFsplash10-066r-9300000000-ae41a60d518b2c8cb97c2021-09-24Wishart 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+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 IDFDB012509
KNApSAcK IDC00057519
Chemspider ID21255117
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound24844218
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.. .