ContaminantDB: 3H-Pyrazol-3-one, 5-[(5-amino-2-chlorophenyl)amino]-2,4-dihydro-2-(2,4,6-trichlorophenyl)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:59:39 UTC

Update Date

2016-11-09 01:14:37 UTC

Accession Number

CHEM012667

Identification

Common Name

3H-Pyrazol-3-one, 5-[(5-amino-2-chlorophenyl)amino]-2,4-dihydro-2-(2,4,6-trichlorophenyl)-

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₅H₁₀Cl₄N₄O

Average Molecular Mass

404.070 g/mol

Monoisotopic Mass

401.961 g/mol

CAS Registry Number

53411-33-9

IUPAC Name

5-[(5-amino-2-chlorophenyl)imino]-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one

Traditional Name

5-[(5-amino-2-chlorophenyl)imino]-2-(2,4,6-trichlorophenyl)pyrazolidin-3-one

SMILES

NC1=CC(N=C2CC(=O)N(N2)C2=C(Cl)C=C(Cl)C=C2Cl)=C(Cl)C=C1

InChI Identifier

InChI=1S/C15H10Cl4N4O/c16-7-3-10(18)15(11(19)4-7)23-14(24)6-13(22-23)21-12-5-8(20)1-2-9(12)17/h1-5H,6,20H2,(H,21,22)

InChI Key

LDWDFXXBUGPHRO-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Aniline and substituted anilines

Alternative Parents

Substituents

Aniline or substituted anilines
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Imidolactam
Pyrazolinone
Pyrazoline
Carboxylic acid amidrazone
Amino acid or derivatives
Amidine
Carboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organochloride
Organohalogen compound
Amine
Hydrocarbon derivative
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Primary amine
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	0.0059 g/L	ALOGPS
logP	4.18	ALOGPS
logP	4.15	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	13.96	ChemAxon
pKa (Strongest Basic)	4.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	70.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	108.99 m³·mol⁻¹	ChemAxon
Polarizability	37.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0000900000-f36588d252dc92f0f612	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0011900000-db4af78ed3ff70a77f7b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0api-3942000000-2fca14e5e84f7077d4ce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gb9-0900700000-6c529e1ea195473403f0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-dd162b18f07e9ebc4b48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014j-0900000000-4c19ce23c9467495210a	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

104488

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

3H-Pyrazol-3-one, 5-[(5-amino-2-chlorophenyl)amino]-2,4-dihydro-2-(2,4,6-trichlorophenyl)- (CHEM012667)

Structure for CHEM012667: 3H-Pyrazol-3-one, 5-[(5-amino-2-chlorophenyl)amino]-2,4-dihydro-2-(2,4,6-trichlorophenyl)-