ContaminantDB: 5-chloro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:49:18 UTC

Update Date

2016-11-09 01:23:16 UTC

Accession Number

CHEM045085

Identification

Common Name

5-chloro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride

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

C₆H₆Cl₂N₂O

Average Molecular Mass

193.030 g/mol

Monoisotopic Mass

191.986 g/mol

CAS Registry Number

27006-83-3

IUPAC Name

5-chloro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride

Traditional Name

5-chloro-1,3-dimethylpyrazole-4-carbonyl chloride

SMILES

CN1N=C(C)C(C(Cl)=O)=C1Cl

InChI Identifier

InChI=1S/C6H6Cl2N2O/c1-3-4(6(8)11)5(7)10(2)9-3/h1-2H3

InChI Key

WIWMMJPXRWAZBB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aryl chlorides. These are organic compounds containing the acyl chloride functional group.

Kingdom

Organic compounds

Super Class

Organohalogen compounds

Class

Aryl halides

Sub Class

Aryl chlorides

Direct Parent

Aryl chlorides

Alternative Parents

Substituents

Aryl chloride
Azole
Pyrazole
Vinylogous halide
Vinylogous amide
Heteroaromatic compound
Azacycle
Organoheterocyclic compound
Acyl halide
Acyl chloride
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organochloride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	1.34 g/L	ALOGPS
logP	1.96	ALOGPS
logP	1.04	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Basic)	2.12	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	34.89 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	55.47 m³·mol⁻¹	ChemAxon
Polarizability	17.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0006-0900000000-7b9a4001f00a453c7bd3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-0669152272dbac4fd073	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06vi-2900000000-af8f3742c1b9ae394f87	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-c5d9bfe8f3a414e16e66	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-41221242a73755b80f8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0007-5900000000-e11e2b1f7450e78a586a	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

11745492

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

5-chloro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride (CHEM045085)

Structure for CHEM045085: 5-chloro-1,3-dimethyl-1H-pyrazole-4-carbonyl chloride