ContaminantDB: 4-(4-Iodo-1H-pyrazol-1-yl)piperidine, 4-(4-Iod-1H-pyrazol-1-yl)-piperidine, 4-(4-iodo-1H-pyrazol-1-yl)piperidine

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 12:22:20 UTC

Update Date

2016-11-09 01:23:09 UTC

Accession Number

CHEM044556

Identification

Common Name

4-(4-Iodo-1H-pyrazol-1-yl)piperidine, 4-(4-Iod-1H-pyrazol-1-yl)-piperidine, 4-(4-iodo-1H-pyrazol-1-yl)piperidine

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₈H₁₂IN₃

Average Molecular Mass

277.109 g/mol

Monoisotopic Mass

277.008 g/mol

CAS Registry Number

1229457-94-6

IUPAC Name

4-(4-iodo-1H-pyrazol-1-yl)piperidine

Traditional Name

4-(4-iodopyrazol-1-yl)piperidine

SMILES

IC1=CN(N=C1)C1CCNCC1

InChI Identifier

InChI=1S/C8H12IN3/c9-7-5-11-12(6-7)8-1-3-10-4-2-8/h5-6,8,10H,1-4H2

InChI Key

GYYVRUODGBPRHC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as piperidines. Piperidines are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Not Available

Direct Parent

Piperidines

Alternative Parents

Substituents

Aryl halide
Aryl iodide
Piperidine
Azole
Heteroaromatic compound
Pyrazole
Secondary aliphatic amine
Azacycle
Secondary amine
Organoiodide
Organohalogen compound
Amine
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	1.2 g/L	ALOGPS
logP	1.1	ALOGPS
logP	0.97	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	10.12	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	29.85 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	68.48 m³·mol⁻¹	ChemAxon
Polarizability	22.66 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0090000000-ec1d8dfec5946ea015c8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00or-4390000000-c131cae84483e38371ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9200000000-683edd6f0616349dce00	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0090000000-8e653452da54d57ac8e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-6490000000-3cba4541f5c57d0921c0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-1900000000-f78388d6411af03315e2	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

53256681

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

4-(4-Iodo-1H-pyrazol-1-yl)piperidine, 4-(4-Iod-1H-pyrazol-1-yl)-piperidine, 4-(4-iodo-1H-pyrazol-1-yl)piperidine (CHEM044556)

Structure for CHEM044556: 4-(4-Iodo-1H-pyrazol-1-yl)piperidine, 4-(4-Iod-1H-pyrazol-1-yl)-piperidine, 4-(4-iodo-1H-pyrazol-1-yl)piperidine