ContaminantDB: 4-Formylaminoantipyrine

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

Record Information

Version

1.0

Creation Date

2016-05-25 03:25:37 UTC

Update Date

2016-10-28 10:04:25 UTC

Accession Number

CHEM021335

Identification

Common Name

4-Formylaminoantipyrine

Class

Small Molecule

Description

A pyrazolone that is 1,2-dihydro-3H-pyrazol-3-one substituted by a formaylamino group at position 4, methyl groups at positions 1 and 5 and a phenyl group at position 2. It is a metabolite of aminophenazone.

Contaminant Sources

STOFF IDENT Compounds
Suspected Compounds - Waste Water
Suspected Compounds – Schymanski Project

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N-Antipyrinyl formamide	ChEBI
4-Formylaminoantipyrine	MeSH

Chemical Formula

C₁₂H₁₃N₃O₂

Average Molecular Mass

231.255 g/mol

Monoisotopic Mass

231.101 g/mol

CAS Registry Number

1672-58-8

IUPAC Name

N-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carboximidic acid

Traditional Name

N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)carboximidic acid

SMILES

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

InChI Identifier

InChI=1S/C12H13N3O2/c1-9-11(13-8-16)12(17)15(14(9)2)10-6-4-3-5-7-10/h3-8H,1-2H3,(H,13,16)

InChI Key

WSJBSKRPKADYRQ-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
Benzenoid
Pyrazolinone
Heteroaromatic compound
Vinylogous amide
Lactam
Carboximidic acid
Carboximidic acid derivative
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

formamides (CHEBI:83526 )
pyrazolone (CHEBI:83526 )

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	1.72 g/L	ALOGPS
logP	0.5	ALOGPS
logP	0.92	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	4.08	ChemAxon
pKa (Strongest Basic)	0.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.14 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	65.52 m³·mol⁻¹	ChemAxon
Polarizability	24.22 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	splash10-0v4i-3980000000-c4f6ae1b0fbefc101ac7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-01q9-0090000000-75518b8b032f9049c287	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-01q9-0090000000-0001f3529b775eaa9171	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-0090000000-a46174dc82b520088d83	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-001i-0090000000-3a918cd4089a1f8bfedd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0pc0-9400000000-dcabddd9389e7eae5bc9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00lr-0900000000-66756ea615fbd0a621ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-00o0-0900000000-7a2ddd5b674e00b9fb29	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0561-0900000000-69914466a00db8b536ba	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0ik9-0090000000-e1a820d18a306c43b856	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a7i-9200000000-2ee8d5cbfbf30df1e1c6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-0zgi-9600000000-03fa2e1261fa9028492b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-1159-9870000000-3a065c8d70a33a68e0f0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0002-0910000000-027bd17ad7e8c29cbd8d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-0kai-9400000000-74b502de2b12c17c0934	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-0a7i-9200000000-4c673674e1cf13403c5b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-003s-0900000000-ae1e35066092462b6ff5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 80V, Negative	splash10-001i-0090000000-6a69ba257a6da7244f6b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Negative	splash10-03di-0900000000-f2e8244299106fa69ba4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Negative	splash10-03di-0900000000-dd53832ff2657e676ba9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-0090000000-1fa944356be3e19ac94f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-9160000000-a255287881304a5509a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0f89-9000000000-a0954318b7d9b5e2a403	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-6920000000-9c8c83dbd4fd2989a6be	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ul0-9650000000-47282c860e11faa05266	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9200000000-03abed38c2210cf8c0e3	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

Status	Value	Unit	Sample Location	Reference

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

65525

ChEBI ID

83526

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1182870

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1182905

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=975420

4-Formylaminoantipyrine (CHEM021335)

Structure for CHEM021335: 4-Formylaminoantipyrine