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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 17:35:08 UTC

Update Date

2021-09-26 23:12:58 UTC

HMDB ID

HMDB0256949

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Pyrazolidine

Description

Pyrazolidine belongs to the class of organic compounds known as pyrazolidines. Pyrazolidines are compounds containing a pyrazolidine ring, which is a five-member saturated aliphatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms. Based on a literature review a significant number of articles have been published on Pyrazolidine. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pyrazolidine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pyrazolidine 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

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
1,2-Diazacyclopentane	ChEBI
Tetrahydropyrazole	ChEBI

Chemical Formula

C₃H₈N₂

Average Molecular Weight

72.111

Monoisotopic Molecular Weight

72.068748266

IUPAC Name

pyrazolidine

Traditional Name

pyrazolidine

CAS Registry Number

Not Available

SMILES

C1CNNC1

InChI Identifier

InChI=1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2

InChI Key

USPWKWBDZOARPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrazolidines. Pyrazolidines are compounds containing a pyrazolidine ring, which is a five-member saturated aliphatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolidines

Sub Class

Pyrazolidines

Direct Parent

Pyrazolidines

Alternative Parents

Substituents

Pyrazolidine
Alkylhydrazine
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Hydrazine derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

pyrazolidines (CHEBI:33138 )
azacycloalkane (CHEBI:33138 )
saturated organic heteromonocyclic parent (CHEBI:33138 )
a small molecule (PYRAZOLIDINE )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	-1.4	ALOGPS
logP	-0.7	ChemAxon
logS	0.82	ALOGPS
pKa (Strongest Basic)	5.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	24.06 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	42.12 m³·mol⁻¹	ChemAxon
Polarizability	7.97 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	122.141	30932474
DeepCCS	[M-H]-	120.246	30932474
DeepCCS	[M-2H]-	155.647	30932474
DeepCCS	[M+Na]+	130.112	30932474
AllCCS	[M+H]+	114.3	32859911
AllCCS	[M+H-H2O]+	109.0	32859911
AllCCS	[M+NH4]+	119.3	32859911
AllCCS	[M+Na]+	120.8	32859911
AllCCS	[M-H]-	118.8	32859911
AllCCS	[M+Na-2H]-	123.3	32859911
AllCCS	[M+HCOO]-	128.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Pyrazolidine	C1CNNC1	1326.1	Standard polar	33892256
Pyrazolidine	C1CNNC1	761.7	Standard non polar	33892256
Pyrazolidine	C1CNNC1	799.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Pyrazolidine,1TMS,isomer #1	C[Si](C)(C)N1CCCN1	974.7	Semi standard non polar	33892256
Pyrazolidine,1TMS,isomer #1	C[Si](C)(C)N1CCCN1	1038.7	Standard non polar	33892256
Pyrazolidine,1TMS,isomer #1	C[Si](C)(C)N1CCCN1	1570.9	Standard polar	33892256
Pyrazolidine,2TMS,isomer #1	C[Si](C)(C)N1CCCN1[Si](C)(C)C	1125.2	Semi standard non polar	33892256
Pyrazolidine,2TMS,isomer #1	C[Si](C)(C)N1CCCN1[Si](C)(C)C	1152.9	Standard non polar	33892256
Pyrazolidine,2TMS,isomer #1	C[Si](C)(C)N1CCCN1[Si](C)(C)C	1379.9	Standard polar	33892256
Pyrazolidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN1	1174.1	Semi standard non polar	33892256
Pyrazolidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN1	1246.5	Standard non polar	33892256
Pyrazolidine,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN1	1743.3	Standard polar	33892256
Pyrazolidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN1[Si](C)(C)C(C)(C)C	1541.3	Semi standard non polar	33892256
Pyrazolidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN1[Si](C)(C)C(C)(C)C	1597.4	Standard non polar	33892256
Pyrazolidine,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN1[Si](C)(C)C(C)(C)C	1625.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrazolidine GC-MS (Non-derivatized) - 70eV, Positive	splash10-0096-9000000000-6fa71790140323b1c7d8	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Pyrazolidine GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-27	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

71365

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Pyrazolidine

METLIN ID

Not Available

PubChem Compound

79033

PDB ID

Not Available

ChEBI ID

33138

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 Pyrazolidine (HMDB0256949)

MOL for HMDB0256949 (Pyrazolidine)

3D MOL for HMDB0256949 (Pyrazolidine)

3D SDF for HMDB0256949 (Pyrazolidine)

3D-SDF for HMDB0256949 (Pyrazolidine)

PDB for HMDB0256949 (Pyrazolidine)

3D PDB for HMDB0256949 (Pyrazolidine)

SMILES for HMDB0256949 (Pyrazolidine)

INCHI for HMDB0256949 (Pyrazolidine)

Structure for HMDB0256949 (Pyrazolidine)

3D Structure for HMDB0256949 (Pyrazolidine)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

NMR Spectra