ContaminantDB: Propyphenazone

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:45:31 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016851

Identification

Common Name

Propyphenazone

Class

Small Molecule

Description

A pyrazolone derivative that is antipyrine substituted at C-4 by an isopropyl group.

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Phenyl-2,3-dimethyl-4-isopropyl-3-pyrazolin-5-one	ChEBI
1-Phenyl-2,3-dimethyl-4-isopropylpyrazol-5-one	ChEBI
4-Isopropyl-1,5-dimethyl-2-phenyl-1,2-dihydro-pyrazol-3-one	ChEBI
4-Isopropylantipyrine	ChEBI
Isopropylantipyrine	ChEBI
Isopropylphenazone	ChEBI
Propifenazona	ChEBI
Propyphenazonum	ChEBI
Yoshipyrin	Kegg
Isoprochin P	MeSH
Demex	MeSH
Commotional	MeSH
Hewedolor propy	MeSH
Propylphenazone	MeSH
4-Isopropyl-2,3-dimethyl-1-phenyl-3-pyrazoline-5-one	MeSH

Chemical Formula

C₁₄H₁₈N₂O

Average Molecular Mass

230.311 g/mol

Monoisotopic Mass

230.142 g/mol

CAS Registry Number

479-92-5

IUPAC Name

1,5-dimethyl-2-phenyl-4-(propan-2-yl)-2,3-dihydro-1H-pyrazol-3-one

Traditional Name

demex

SMILES

CC(C)C1=C(C)N(C)N(C1=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C14H18N2O/c1-10(2)13-11(3)15(4)16(14(13)17)12-8-6-5-7-9-12/h5-10H,1-4H3

InChI Key

PXWLVJLKJGVOKE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyrazoles. Phenylpyrazoles are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azoles

Sub Class

Pyrazoles

Direct Parent

Phenylpyrazoles

Alternative Parents

Substituents

Phenylpyrazole
Monocyclic benzene moiety
Pyrazolinone
Benzenoid
Heteroaromatic compound
Vinylogous amide
Lactam
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyrazolone (CHEBI:135538 )

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	9.26 g/L	ALOGPS
logP	1.94	ALOGPS
logP	2.35	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Basic)	0.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	69.92 m³·mol⁻¹	ChemAxon
Polarizability	26.43 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	splash10-0lea-8790000000-05f045c4e3fed0d501c3	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-ITFT , positive	splash10-001i-0590000000-b45ad15ef4971f839e87	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0fsa-2920000000-5448545b1fe746778dc3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001r-0690000000-a62e5f9e1a528954b203	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0910000000-3af6eb80085a93ebcbb4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-001i-0190000000-d499d58b0fccdbd7758d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001r-0790000000-a63c111df417a06edea0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-001i-0490000000-368895591c51d5d80622	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00lu-0900000000-dd0cd3814c62a260bf8f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0f8i-0920000000-c80accd2e5b8569af07b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0f8i-0920000000-ef072dac6114d4512241	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001r-0790000000-0468b776bd36b1ee1e67	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-b6763bf67c9908d32b03	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0290000000-a47fee1a3c22e66ffa4e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-6c20e72c6c862a66f1c0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-001i-0900000000-2867f081ae6a3623db39	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0290000000-691f1e6a3b7bd954c221	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-001r-0790000000-93cb8889f495c133b4bb	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Positive	splash10-0fsa-2920000000-5448545b1fe746778dc3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0f8i-0920000000-89fde583aca806708e0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-d00b2829db8209e15254	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-4890000000-851c7c399bfaee9a52b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0536-9200000000-ade64ddf14b51d58d50f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0390000000-3fd3a7fea9fdfe56d37f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0200-1930000000-6e1c03bedf97c8c378b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9610000000-4f6e7c01a129c554071a	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum