ContaminantDB: Ampyrone

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:45:52 UTC

Update Date

2016-10-28 10:03:51 UTC

Accession Number

CHEM020080

Identification

Common Name

Ampyrone

Class

Small Molecule

Description

A pyrazolone, a member of the class of pyrazoles that is antipyrine substituted at C-4 by an amino group. It is a metabolite of aminopyrine and of metamizole.

Contaminant Sources

STOFF IDENT Compounds
Suspected Compounds - Waste Water
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-AAP	ChEBI
4-Amino-2,3-dimethyl-1-phenyl-3-pyrazolin-5-one	ChEBI
4-Aminoantipyrene	ChEBI
4-Aminophenazone	ChEBI
Aminoantipyrin	ChEBI
Aminoantipyrine	ChEBI
Aminoazophenazone	ChEBI
Aminoazophene	ChEBI
Ampyrone	ChEBI
Metapirazone	ChEBI
Solnapyrin-a	ChEBI
Solvapyrin-a	ChEBI
4 Aminophenazone	HMDB
4 Aminoantipyrine	HMDB
4-Amino-1,5-dimethyl-2-phenyl-3H-pyrazolone	HMDB
4 Amino 1,5 dimethyl 2 phenyl 3H pyrazolone	HMDB

Chemical Formula

C₁₁H₁₃N₃O

Average Molecular Mass

203.245 g/mol

Monoisotopic Mass

203.106 g/mol

CAS Registry Number

83-07-8

IUPAC Name

4-amino-1,5-dimethyl-2-phenyl-2,3-dihydro-1H-pyrazol-3-one

Traditional Name

aminoantipyrine

SMILES

CN1N(C(=O)C(N)=C1C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C11H13N3O/c1-8-10(12)11(15)14(13(8)2)9-6-4-3-5-7-9/h3-7H,12H2,1-2H3

InChI Key

RLFWWDJHLFCNIJ-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
Amine
Hydrocarbon derivative
Organic oxide
Primary amine
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

primary amino compound (CHEBI:59026 )
pyrazolone (CHEBI:59026 )

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	32.9 g/L	ALOGPS
logP	0.84	ALOGPS
logP	0.33	ChemAxon
logS	-0.79	ALOGPS
pKa (Strongest Basic)	0.07	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.57 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	60.04 m³·mol⁻¹	ChemAxon
Polarizability	21.87 Å³	ChemAxon
Number of Rings	2	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uki-2910000000-ad48200b77e042c6d56f	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-9300000000-0875a952bcfc888c1cd9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0a4i-9300000000-33b1ef07d0950241017f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-9100000000-f19beb72b809d5e40c37	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-1590000000-04f233a564e878c22f83	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0a6r-9000000000-69adcd13af07973f2711	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-0190000000-44a5e7f96f1696b55ea2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9700000000-19a243e4dd2df9f1040d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0190000000-228b3e4ac185b60089bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-2690000000-b9514b518b209f88ed5f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0a6r-9000000000-e6e1ed1727fa7b11eadd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-0006-0900000000-26d716d31bade9155810	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-0290000000-a33bf30d2ee524f1e223	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0190000000-62c7aab9be63d51b68c5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-2490000000-60125b6dd40f6ad47079	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 6V, Positive	splash10-0udi-2490000000-30056e93b26120d4c146	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-4490000000-5b873e1ba1c26e92cfa1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-0udi-0090000000-2fecc44f1b63518a6355	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0a4i-9410000000-efeb4bc6cc162c47b095	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0a4i-9300000000-d57c1d27a9f98c91b2d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1090000000-9d5f3195bea29a71a1d5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9120000000-e8d1776d55ec1051d428	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pb9-9000000000-aaa28254a10bc453e3ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00dj-3910000000-7394d23bbd034c47b48c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uka-7910000000-47dba75fd740754148e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100000000-b31b5a260901db6d8444	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	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	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	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