ContaminantDB: Amines, C10-14-branched and linear alkyl, bis[2,4-dihydro-4-[2-(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]chromate(1-)

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:47:42 UTC

Update Date

2016-11-09 01:15:11 UTC

Accession Number

CHEM015292

Identification

Common Name

Amines, C10-14-branched and linear alkyl, bis[2,4-dihydro-4-[2-(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]chromate(1-)

Class

Small Molecule

Description

The 1H-tautomer of pyrazole.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,2-Diazole	ChEBI
1H-Pyrazol	ChEBI
Hpz	ChEBI
Pyrazole	ChEBI

Chemical Formula

C₃H₄N₂

Average Molecular Mass

68.077 g/mol

Monoisotopic Mass

68.037 g/mol

CAS Registry Number

85029-57-8

IUPAC Name

1H-pyrazole

Traditional Name

pyrazole

SMILES

N1C=CC=N1

InChI Identifier

InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)

InChI Key

WTKZEGDFNFYCGP-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrazoles. Pyrazoles are compounds containing a pyrazole ring, which is a five-member aromatic ring with two nitrogen atoms (at positions 1 and 2) and three carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Pyrazoles

Alternative Parents

Substituents

Heteroaromatic compound
Pyrazole
Azacycle
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazole (CHEBI:17241 )
a small molecule (PYRAZOLE )

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	484 g/L	ALOGPS
logP	0.03	ALOGPS
logP	0.28	ChemAxon
logS	0.85	ALOGPS
pKa (Strongest Acidic)	14.63	ChemAxon
pKa (Strongest Basic)	2.17	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	28.68 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	19.75 m³·mol⁻¹	ChemAxon
Polarizability	6.53 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-014i-9000000000-03dde37200161cc06070	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9000000000-e1151ce487e26e2ad141	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014i-9000000000-9d08894316d5ce106c11	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014i-9000000000-92ae6ff18aac18bb8a50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014i-9000000000-7a2e98c949b0eae8ed54	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014i-9000000000-673a0be6cad455f6afac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-014l-9000000000-705163176a0f36a359cf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-014i-9000000000-0b1bce58fb1f7bcc7093	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-9000000000-faf9936577952b1544ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-235f11989a3719abe436	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udl-9000000000-ee00d0166c30f70f54dd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-9000000000-94c681a3002b4b15cedb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-9000000000-344fdcb8c9982552d3ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uy3-9000000000-b6ea38165d0a9cd0ff9e	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

DB02757

HMDB ID

HMDB0256947

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

C00057519

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Pyrazole

Chemspider ID

1019

ChEBI ID

17241

PubChem Compound ID

Not Available

Kegg Compound ID

C00481

YMDB ID

Not Available

ECMDB ID

ECMDB21569

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Amines, C10-14-branched and linear alkyl, bis[2,4-dihydro-4-[2-(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]chromate(1-) (CHEM015292)

Structure for CHEM015292: Amines, C10-14-branched and linear alkyl, bis[2,4-dihydro-4-[2-(2-hydroxy-4-nitrophenyl)diazenyl]-5-methyl-2-phenyl-3H-pyrazol-3-onato(2-)]chromate(1-)