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Showing metabocard for 3-Nitro-1H-pyrazole (HMDB0245943)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:59:17 UTC
Update Date2021-09-26 22:54:41 UTC
HMDB IDHMDB0245943
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Nitro-1H-pyrazole
Description3-Nitro-1H-pyrazole, also known as DJW 94, belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group. Based on a literature review a significant number of articles have been published on 3-Nitro-1H-pyrazole. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-nitro-1h-pyrazole is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Nitro-1H-pyrazole 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245943 (3-Nitro-1H-pyrazole)


  Mrv1652309112100592D          

  8  8  0  0  0  0            999 V2000
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
Download

3D MOL for HMDB0245943 (3-Nitro-1H-pyrazole)

HMDB0245943
     RDKit          3D
3-Nitro-1H-pyrazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.6261    0.7754    0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -0.1446   -0.0351 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2897   -1.4111   -0.2235 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3784    0.1006    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -0.8819   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -0.2681   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    1.0344    0.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    1.2676    0.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -1.9433   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -0.7221   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    2.1930    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
M  CHG  2   2   1   3  -1
M  END
Download

3D SDF for HMDB0245943 (3-Nitro-1H-pyrazole)


  Mrv1652309112100592D          

  8  8  0  0  0  0            999 V2000
   -0.0997    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
M  CHG  2   6   1   8  -1
M  END
> <DATABASE_ID>
HMDB0245943

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-][N+](=O)C1=CC=NN1

> <INCHI_IDENTIFIER>
InChI=1S/C3H3N3O2/c7-6(8)3-1-2-4-5-3/h1-2H,(H,4,5)

> <INCHI_KEY>
MZRUFMBFIKGOAL-UHFFFAOYSA-N

> <FORMULA>
C3H3N3O2

> <MOLECULAR_WEIGHT>
113.076

> <EXACT_MASS>
113.022526349

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
8.891977073869603

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-nitro-1H-pyrazole

> <ALOGPS_LOGP>
0.16

> <JCHEM_LOGP>
0.3067050060000001

> <ALOGPS_LOGS>
-0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.097422262007685

> <JCHEM_PKA_STRONGEST_BASIC>
0.23418125520052724

> <JCHEM_POLAR_SURFACE_AREA>
71.82

> <JCHEM_REFRACTIVITY>
25.319200000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-nitro-2H-pyrazole

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245943 (3-Nitro-1H-pyrazole)

HMDB0245943
     RDKit          3D
3-Nitro-1H-pyrazole
 11 11  0  0  0  0  0  0  0  0999 V2000
   -2.6261    0.7754    0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7956   -0.1446   -0.0351 N   0  0  0  0  0  4  0  0  0  0  0  0
   -2.2897   -1.4111   -0.2235 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.3784    0.1006    0.0117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5704   -0.8819   -0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7920   -0.2681   -0.0251 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5535    1.0344    0.1628 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2528    1.2676    0.1866 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3469   -1.9433   -0.2804 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -0.7221   -0.0836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1889    2.1930    0.3180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  4  1  0
  5  9  1  0
  6 10  1  0
  8 11  1  0
M  CHG  2   2   1   3  -1
M  END
Download

PDB for HMDB0245943 (3-Nitro-1H-pyrazole)

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      -0.186   1.175   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.060   2.080   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.306   1.175   0.000  0.00  0.00           N+0
HETATM    4  N   UNK     0       1.830  -0.290   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       0.290  -0.290   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       1.060   3.620   0.000  0.00  0.00           N+1
HETATM    7  O   UNK     0      -0.274   4.390   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       2.393   4.390   0.000  0.00  0.00           O-1
CONECT    1    2    5                                                       
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    1                                                       
CONECT    6    2    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0245943 (3-Nitro-1H-pyrazole)

COMPND    HMDB0245943
HETATM    1  O1  UNL     1      -2.626   0.775   0.092  1.00  0.00           O  
HETATM    2  N1  UNL     1      -1.796  -0.145  -0.035  1.00  0.00           N1+
HETATM    3  O2  UNL     1      -2.290  -1.411  -0.223  1.00  0.00           O1-
HETATM    4  C1  UNL     1      -0.378   0.101   0.012  1.00  0.00           C  
HETATM    5  C2  UNL     1       0.570  -0.882  -0.124  1.00  0.00           C  
HETATM    6  C3  UNL     1       1.792  -0.268  -0.025  1.00  0.00           C  
HETATM    7  N2  UNL     1       1.553   1.034   0.163  1.00  0.00           N  
HETATM    8  N3  UNL     1       0.253   1.268   0.187  1.00  0.00           N  
HETATM    9  H1  UNL     1       0.347  -1.943  -0.280  1.00  0.00           H  
HETATM   10  H2  UNL     1       2.763  -0.722  -0.084  1.00  0.00           H  
HETATM   11  H3  UNL     1      -0.189   2.193   0.318  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5    8
CONECT    5    6    9
CONECT    6    7    7   10
CONECT    7    8
CONECT    8   11
END
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SMILES for HMDB0245943 (3-Nitro-1H-pyrazole)

[O-][N+](=O)C1=CC=NN1
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INCHI for HMDB0245943 (3-Nitro-1H-pyrazole)

InChI=1S/C3H3N3O2/c7-6(8)3-1-2-4-5-3/h1-2H,(H,4,5)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
3-NitropyrazoleMeSH
DJW 94MeSH
DJW-94MeSH
Chemical FormulaC3H3N3O2
Average Molecular Weight113.076
Monoisotopic Molecular Weight113.022526349
IUPAC Name5-nitro-1H-pyrazole
Traditional Name3-nitro-2H-pyrazole
CAS Registry NumberNot Available
SMILES
[O-][N+](=O)C1=CC=NN1
InChI Identifier
InChI=1S/C3H3N3O2/c7-6(8)3-1-2-4-5-3/h1-2H,(H,4,5)
InChI KeyMZRUFMBFIKGOAL-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic group.
KingdomOrganic compounds
Super ClassOrganic 1,3-dipolar compounds
ClassAllyl-type 1,3-dipolar organic compounds
Sub ClassOrganic nitro compounds
Direct ParentNitroaromatic compounds
Alternative Parents
Substituents
  • Nitroaromatic compound
  • Azole
  • Pyrazole
  • Heteroaromatic compound
  • Organic oxoazanium
  • Propargyl-type 1,3-dipolar organic compound
  • Organoheterocyclic compound
  • Azacycle
  • Organic nitrogen compound
  • Organic zwitterion
  • Organic oxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
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
logP0.16ALOGPS
logP0.31ChemAxon
logS-0.59ALOGPS
pKa (Strongest Acidic)8.1ChemAxon
pKa (Strongest Basic)0.23ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area71.82 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity25.32 m³·mol⁻¹ChemAxon
Polarizability8.89 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+110.79630932474
DeepCCS[M-H]-107.21830932474
DeepCCS[M-2H]-144.62830932474
DeepCCS[M+Na]+119.70230932474
AllCCS[M+H]+124.132859911
AllCCS[M+H-H2O]+119.332859911
AllCCS[M+NH4]+128.732859911
AllCCS[M+Na]+130.032859911
AllCCS[M-H]-115.632859911
AllCCS[M+Na-2H]-118.132859911
AllCCS[M+HCOO]-120.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-Nitro-1H-pyrazole[O-][N+](=O)C1=CC=NN12075.1Standard polar33892256
3-Nitro-1H-pyrazole[O-][N+](=O)C1=CC=NN11320.9Standard non polar33892256
3-Nitro-1H-pyrazole[O-][N+](=O)C1=CC=NN11382.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Nitro-1H-pyrazole,1TMS,isomer #1C[Si](C)(C)N1N=CC=C1[N+](=O)[O-]1249.5Semi standard non polar33892256
3-Nitro-1H-pyrazole,1TMS,isomer #1C[Si](C)(C)N1N=CC=C1[N+](=O)[O-]1239.5Standard non polar33892256
3-Nitro-1H-pyrazole,1TMS,isomer #1C[Si](C)(C)N1N=CC=C1[N+](=O)[O-]1849.6Standard polar33892256
3-Nitro-1H-pyrazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CC=C1[N+](=O)[O-]1475.6Semi standard non polar33892256
3-Nitro-1H-pyrazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CC=C1[N+](=O)[O-]1449.1Standard non polar33892256
3-Nitro-1H-pyrazole,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1N=CC=C1[N+](=O)[O-]1901.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitro-1H-pyrazole GC-MS (Non-derivatized) - 70eV, Positivesplash10-03fu-9300000000-fcf5460b714017dd01602021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Nitro-1H-pyrazole GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID110016
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound123419
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. 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 ]