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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 00:11:26 UTC

Update Date

2021-09-26 22:56:41 UTC

HMDB ID

HMDB0247177

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine

Description

Lipoxygenase, also known as BW 755C, belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Lipoxygenase has been detected, but not quantified in, soy beans (Glycine max). This could make lipoxygenase a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on Lipoxygenase. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,5-dihydro-1-(3-(trifluoromethyl)phenyl)-1h-pyrazol-3-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 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


  Mrv0541 02241221502D          

 16 17  0  0  0  0            999 V2000
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3088   -3.6695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2226   -2.8490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1293   -3.5832    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3951   -4.4899    0.0000 F   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
  1  5  1  0  0  0  0
  5  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0247177

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NN(CC1)C1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H10F3N3/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15-16/h1-3,6H,4-5H2,(H2,14,15)

> <INCHI_KEY>
CPXGGWXJNQSFEP-UHFFFAOYSA-N

> <FORMULA>
C10H10F3N3

> <MOLECULAR_WEIGHT>
229.2017

> <EXACT_MASS>
229.08268195

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.25170742846103

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-amine

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.0048493276666663

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.448564126178653

> <JCHEM_POLAR_SURFACE_AREA>
41.62

> <JCHEM_REFRACTIVITY>
64.245

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrazol-3-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       0.564  -4.680   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -0.342  -5.926   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.152  -8.418   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.778  -7.011   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.310  -6.850   0.000  0.00  0.00           C+0
HETATM   14  F   UNK     0      -4.149  -5.318   0.000  0.00  0.00           F+0
HETATM   15  F   UNK     0      -5.841  -6.689   0.000  0.00  0.00           F+0
HETATM   16  F   UNK     0      -4.471  -8.381   0.000  0.00  0.00           F+0
CONECT    1    2    5                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5                                                            
CONECT    7    3    8   12                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    7                                                       
CONECT   13   11   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   34    0
END

COMPND    HMDB0247177
HETATM    1  N1  UNL     1       4.467   0.812   0.245  1.00  0.00           N  
HETATM    2  C1  UNL     1       3.135   0.323   0.010  1.00  0.00           C  
HETATM    3  N2  UNL     1       2.018   0.612   0.562  1.00  0.00           N  
HETATM    4  N3  UNL     1       0.970  -0.109   0.013  1.00  0.00           N  
HETATM    5  C2  UNL     1      -0.420  -0.057   0.199  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.901  -0.976   1.157  1.00  0.00           C  
HETATM    7  C4  UNL     1      -2.222  -1.156   1.427  1.00  0.00           C  
HETATM    8  C5  UNL     1      -3.102  -0.333   0.692  1.00  0.00           C  
HETATM    9  C6  UNL     1      -2.677   0.585  -0.257  1.00  0.00           C  
HETATM   10  C7  UNL     1      -3.654   1.477  -0.920  1.00  0.00           C  
HETATM   11  F1  UNL     1      -3.961   1.197  -2.190  1.00  0.00           F  
HETATM   12  F2  UNL     1      -3.168   2.790  -0.865  1.00  0.00           F  
HETATM   13  F3  UNL     1      -4.837   1.527  -0.193  1.00  0.00           F  
HETATM   14  C8  UNL     1      -1.283   0.696  -0.494  1.00  0.00           C  
HETATM   15  C9  UNL     1       1.553  -1.174  -0.870  1.00  0.00           C  
HETATM   16  C10 UNL     1       2.918  -0.686  -1.087  1.00  0.00           C  
HETATM   17  H1  UNL     1       5.229   0.122   0.478  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.715   1.784   0.155  1.00  0.00           H  
HETATM   19  H3  UNL     1      -0.103  -1.524   1.678  1.00  0.00           H  
HETATM   20  H4  UNL     1      -2.549  -1.875   2.153  1.00  0.00           H  
HETATM   21  H5  UNL     1      -4.124  -0.433   0.949  1.00  0.00           H  
HETATM   22  H6  UNL     1      -1.054   1.424  -1.279  1.00  0.00           H  
HETATM   23  H7  UNL     1       0.914  -1.232  -1.797  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.408  -2.081  -0.277  1.00  0.00           H  
HETATM   25  H9  UNL     1       3.101  -0.177  -2.049  1.00  0.00           H  
HETATM   26  H10 UNL     1       3.627  -1.536  -0.893  1.00  0.00           H  
CONECT    1    2   17   18
CONECT    2    3    3   16
CONECT    3    4
CONECT    4    5   15
CONECT    5    6    6   14
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   14   14
CONECT   10   11   12   13
CONECT   14   22
CONECT   15   16   23   24
CONECT   16   25   26
END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine	MeSH
BW 755C	MeSH
BW-755C	MeSH

Chemical Formula

C₁₀H₁₀F₃N₃

Average Molecular Weight

229.2017

Monoisotopic Molecular Weight

229.08268195

IUPAC Name

1-[3-(trifluoromethyl)phenyl]-4,5-dihydro-1H-pyrazol-3-amine

Traditional Name

1-[3-(trifluoromethyl)phenyl]-4,5-dihydropyrazol-3-amine

CAS Registry Number

Not Available

SMILES

NC1=NN(CC1)C1=CC=CC(=C1)C(F)(F)F

InChI Identifier

InChI=1S/C10H10F3N3/c11-10(12,13)7-2-1-3-8(6-7)16-5-4-9(14)15-16/h1-3,6H,4-5H2,(H2,14,15)

InChI Key

CPXGGWXJNQSFEP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Imidolactam
Pyrazoline
Carboxylic acid amidrazone
Amidine
Hydrazone
Azacycle
Organoheterocyclic compound
Alkyl fluoride
Organonitrogen compound
Organofluoride
Organohalogen compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Alkyl halide
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (FooDB: )

Food

Soy

Soy bean (FooDB: FOOD00085)

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	2.02	ALOGPS
logP	2	ChemAxon
logS	-2.7	ALOGPS
pKa (Strongest Basic)	8.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.62 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	64.24 m³·mol⁻¹	ChemAxon
Polarizability	20.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	151.579	30932474
DeepCCS	[M-H]-	149.221	30932474
DeepCCS	[M-2H]-	182.881	30932474
DeepCCS	[M+Na]+	157.719	30932474
AllCCS	[M+H]+	149.0	32859911
AllCCS	[M+H-H2O]+	145.0	32859911
AllCCS	[M+NH4]+	152.7	32859911
AllCCS	[M+Na]+	153.8	32859911
AllCCS	[M-H]-	147.1	32859911
AllCCS	[M+Na-2H]-	146.9	32859911
AllCCS	[M+HCOO]-	146.9	32859911

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	11.5971 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.85 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1602.0 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	360.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	142.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	214.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	117.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	433.1 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	396.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	75.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	980.8 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	379.8 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	1008.4 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	301.1 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	310.8 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	307.1 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	150.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	17.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine	NC1=NN(CC1)C1=CC=CC(=C1)C(F)(F)F	2149.5	Standard polar	33892256
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine	NC1=NN(CC1)C1=CC=CC(=C1)C(F)(F)F	1751.0	Standard non polar	33892256
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine	NC1=NN(CC1)C1=CC=CC(=C1)C(F)(F)F	1835.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine,1TMS,isomer #1	C[Si](C)(C)NC1=NN(C2=CC=CC(C(F)(F)F)=C2)CC1	1791.1	Semi standard non polar	33892256
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine,1TMS,isomer #1	C[Si](C)(C)NC1=NN(C2=CC=CC(C(F)(F)F)=C2)CC1	1845.2	Standard non polar	33892256
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine,1TMS,isomer #1	C[Si](C)(C)NC1=NN(C2=CC=CC(C(F)(F)F)=C2)CC1	2703.2	Standard polar	33892256
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine,2TMS,isomer #1	C[Si](C)(C)N(C1=NN(C2=CC=CC(C(F)(F)F)=C2)CC1)[Si](C)(C)C	1877.0	Semi standard non polar	33892256
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine,2TMS,isomer #1	C[Si](C)(C)N(C1=NN(C2=CC=CC(C(F)(F)F)=C2)CC1)[Si](C)(C)C	1912.0	Standard non polar	33892256
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine,2TMS,isomer #1	C[Si](C)(C)N(C1=NN(C2=CC=CC(C(F)(F)F)=C2)CC1)[Si](C)(C)C	2352.9	Standard polar	33892256
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NN(C2=CC=CC(C(F)(F)F)=C2)CC1	2024.6	Semi standard non polar	33892256
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NN(C2=CC=CC(C(F)(F)F)=C2)CC1	2068.0	Standard non polar	33892256
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NN(C2=CC=CC(C(F)(F)F)=C2)CC1	2726.9	Standard polar	33892256
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NN(C2=CC=CC(C(F)(F)F)=C2)CC1)[Si](C)(C)C(C)(C)C	2286.3	Semi standard non polar	33892256
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NN(C2=CC=CC(C(F)(F)F)=C2)CC1)[Si](C)(C)C(C)(C)C	2352.4	Standard non polar	33892256
4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C1=NN(C2=CC=CC(C(F)(F)F)=C2)CC1)[Si](C)(C)C(C)(C)C	2460.1	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-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i0-3890000000-6eb34ce62a11c655833c	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 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-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 10V, Positive-QTOF	splash10-001i-0090000000-6281afdf19b655a23ff2	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 20V, Positive-QTOF	splash10-03e9-0190000000-a7bbb1c3b1aa4ac5e108	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 40V, Positive-QTOF	splash10-03dl-9820000000-676e4852b1af21e0b674	2016-06-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 10V, Negative-QTOF	splash10-004i-0090000000-2583bff00501c4e20017	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 20V, Negative-QTOF	splash10-0udi-9240000000-3c3458e293a967148993	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 40V, Negative-QTOF	splash10-01ox-7900000000-01efadc4da9aca346471	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 10V, Positive-QTOF	splash10-001i-0090000000-2aa20dc7ae911cfed3f8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 20V, Positive-QTOF	splash10-001i-0090000000-fd19bf812bc3afd85b0e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 40V, Positive-QTOF	splash10-0fy9-2910000000-6d080b2c18a194c7701f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 10V, Negative-QTOF	splash10-004i-0090000000-c41f9c9c230d25eda921	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 20V, Negative-QTOF	splash10-004i-0290000000-84572b1196b0bd9e2f35	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine 40V, Negative-QTOF	splash10-03di-1930000000-48098dfad0536a51d777	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

FDB005596

KNApSAcK ID

Not Available

Chemspider ID

43487

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Lipoxygenase

METLIN ID

Not Available

PubChem Compound

47795

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-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine (HMDB0247177)

MOL for HMDB0247177 (4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine)

3D MOL for HMDB0247177 (4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine)

3D SDF for HMDB0247177 (4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine)

3D-SDF for HMDB0247177 (4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine)

PDB for HMDB0247177 (4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine)

3D PDB for HMDB0247177 (4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine)

SMILES for HMDB0247177 (4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine)

INCHI for HMDB0247177 (4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine)

Structure for HMDB0247177 (4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine)

3D Structure for HMDB0247177 (4,5-Dihydro-1-(3-(trifluoromethyl)phenyl)-1H-pyrazol-3-amine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra