ContaminantDB: 4-Dimethylaminoantipyrine

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:26:23 UTC

Update Date

2016-11-09 01:15:22 UTC

Accession Number

CHEM016293

Identification

Common Name

4-Dimethylaminoantipyrine

Class

Small Molecule

Description

A pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a dimethylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It exhibits analgesic, anti-inflammatory, and antipyretic properties.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(Dimethylamino)phenazone	ChEBI
1,5-Dimethyl-4-dimethylamino-2-phenyl-3-pyrazolone	ChEBI
1-Phenyl-2,3-dimethyl-4-(dimethylamino)-5-pyrazolone	ChEBI
1-Phenyl-2,3-dimethyl-4-dimethylaminopyrazol-5-one	ChEBI
2,3-Dimethyl-4-dimethylamino-1-phenyl-5-pyrazolone	ChEBI
3-Keto-1,5-dimethyl-4-dimethylamino-2-phenyl-2,3-dihydropyrazole	ChEBI
4-(Dimethylamino)-1,2-dihydro-1,5-dimethyl-2-phenyl-3H-pyrazol-3-one	ChEBI
4-(Dimethylamino)-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one	ChEBI
4-(Dimethylamino)antipyrine	ChEBI
4-Dimethylamino-1-phenyl-2,3-dimethylpyrazolone	ChEBI
4-Dimethylamino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one	ChEBI
4-Dimethylamino-2,3-dimethyl-1-phenyl-5-pyrazolone	ChEBI
4-Dimethylaminoantipyrine	ChEBI
4-Dimethylaminophenazone	ChEBI
Aminofenazona	ChEBI
Aminofenazone	ChEBI
Aminophenazon	ChEBI
Aminophenazonum	ChEBI
Aminopyrine	ChEBI
Dimethylaminoantipyrine	ChEBI
Dimethylaminoazophene	ChEBI
Dimethylaminophenazon	ChEBI
Dimethylaminophenazone	ChEBI
Dimethylaminophenyldimethylpyrazolone	ChEBI
Dipyrine	ChEBI
Amidophen	HMDB
Amidophenazon	HMDB
Aminophenazone berlin-chemie brand	HMDB
Berlin-chemie brand OF aminophenazone	HMDB
Dimethyl-N-aminoantipyrine	HMDB
Berlin chemie brand OF aminophenazone	HMDB
Dimethyl N aminoantipyrine	HMDB
Eufibron	HMDB
Amidazophen	HMDB
Amidopyrine	HMDB

Chemical Formula

C₁₃H₁₇N₃O

Average Molecular Mass

231.294 g/mol

Monoisotopic Mass

231.137 g/mol

CAS Registry Number

58-15-1

IUPAC Name

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

Traditional Name

aminophenazone

SMILES

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

InChI Identifier

InChI=1S/C13H17N3O/c1-10-12(14(2)3)13(17)16(15(10)4)11-8-6-5-7-9-11/h5-9H,1-4H3

InChI Key

RMMXTBMQSGEXHJ-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
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Monocyclic benzene moiety
Pyrazolinone
Benzenoid
Heteroaromatic compound
Vinylogous amide
Lactam
Tertiary amine
Azacycle
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

tertiary amino compound (CHEBI:160246 )
pyrazolone (CHEBI:160246 )

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	22.5 g/L	ALOGPS
logP	0.94	ALOGPS
logP	1.15	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Basic)	3.47	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.79 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	70.11 m³·mol⁻¹	ChemAxon
Polarizability	25.87 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053s-9250000000-c3308b81b44067a47f7e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9100000000-40e7051a3536ae680d1a	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-053s-9250000000-c3308b81b44067a47f7e	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9100000000-40e7051a3536ae680d1a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0159-4970000000-8cb60fc41366bf1c7f80	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	splash10-03dr-1900000000-49de43a88698c1df262b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-0190000000-d7bfbe39ac8d423c5cfd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03e9-4940000000-243b2713c256a2ab8b6c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03dj-9700000000-3ef4e69c38623bfd699f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-06r2-9300000000-762e3df6382a5e2052a3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0592-9100000000-b9c175ecf48888c0267a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4j-9100000000-9fa64e7904c1473d9d32	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-0290000000-27bac0f1542859b73671	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03e9-4940000000-a4c3f3e347d595ad803e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03dj-9700000000-ac217c24c44682808465	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-06xt-9300000000-f8259f5a45014efc58ee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-052b-9100000000-307762c9c387df2fcbf4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0a4j-9100000000-3c5267564fda210cc134	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03dr-1900000000-ab951ea405c6154ef630	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-001i-0090000000-2527cae3cd95916624e4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-03di-3910000000-f7ee26001f3fbe463bae	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-01vk-9400000000-243fad64356c2d2c4864	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0592-9100000000-bbc78ee3e540bd560a88	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0aba-9000000000-1c4e7d6f8c8bbdc08335	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0090000000-0896fba0b89cb8cb6ff5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-2390000000-eaa608d1cc64b37d59df	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-9100000000-db54dcd1f4d6da575bf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-3920000000-00258f4a6df2920817cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f8i-5790000000-dd0fbe214d13e5ebfde8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00l6-9300000000-18386f94d530fc45afc1	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	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	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	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum