ContaminantDB: Norphenazone

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:49:51 UTC

Update Date

2016-11-09 01:15:12 UTC

Accession Number

CHEM015387

Identification

Common Name

Norphenazone

Class

Small Molecule

Description

A pyrazolone that is 2,4-dihydro-3H-pyrazol-3-one which is substituted at positions 2 and 5 by phenyl and methyl groups, respectively.

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Phenyl-3-methyl-5-oxo-2-pyrazoline	ChEBI
2,4-Dihydro-5-methyl-2-phenyl-3H-pyrazol-3-one	ChEBI
3-Methyl-1-phenyl-2-pyrazolin-5-one	ChEBI
3-Methyl-1-phenyl-5-pyrazolone	ChEBI
3-Methyl-1-phenylpyrazol-5-one	ChEBI
C.I. developer 1	ChEBI
Developer Z	ChEBI
Methylphenylpyrazolone	ChEBI
Norphenazone	ChEBI
Phenyl methyl pyrazolone	ChEBI
Phenylmethylpyrazolone	ChEBI
Radicut	ChEBI
Radicava	Kegg
1-Phenyl-3-methyl-5-pyrazolone	MeSH
MCI 186	MeSH
MCI-186	MeSH
Edarabone	MeSH
Norantipyrine	MeSH
1 Phenyl 3 methyl 5 pyrazolone	MeSH
3 Methyl 1 phenyl 2 pyrazolin 5 one	MeSH

Chemical Formula

C₁₀H₁₀N₂O

Average Molecular Mass

174.203 g/mol

Monoisotopic Mass

174.079 g/mol

CAS Registry Number

89-25-8

IUPAC Name

3-methyl-1-phenyl-4,5-dihydro-1H-pyrazol-5-one

Traditional Name

edaravone

SMILES

CC1=NN(C(=O)C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C10H10N2O/c1-8-7-10(13)12(11-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3

InChI Key

QELUYTUMUWHWMC-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyrazolones. Pyrazolones are compounds containing a pyrazole ring which bears a ketone.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azolines

Sub Class

Pyrazolines

Direct Parent

Pyrazolones

Alternative Parents

Substituents

Benzenoid
Pyrazolinone
Monocyclic benzene moiety
Azacycle
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

ring assembly (CHEBI:31530 )

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	0.94 g/L	ALOGPS
logP	0.53	ALOGPS
logP	1.53	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	13.45	ChemAxon
pKa (Strongest Basic)	-1.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.67 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	49.49 m³·mol⁻¹	ChemAxon
Polarizability	18.61 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-000x-7900000000-1b63674e9e61b0415592	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-qTof , Positive	splash10-004i-1900000000-9c17dd936441a10926dc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004i-1900000000-9c17dd936441a10926dc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-e9a7118da8dd61cf703d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-1900000000-96343e3befaa9cf0a207	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9100000000-aeca339c7e738592814a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-f624c623e550dc22aaa3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-1900000000-2012f697925d920763a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-d2d3b4076db8592d0461	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-004i-0900000000-99e013a33d61f5b2babb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0900000000-f092173f0b19729a2e6d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-9200000000-344f8ae11a95707342e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-eb2d5882d0b284199cab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0900000000-4d7edbfa19219b7402ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0axu-9700000000-576a3531c2b1f5164af3	Spectrum