ChemFOnt: Showing chemical card for 3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester (CFc000236000)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 02:08:09 UTC

Chemfont ID

CFc000236000

Molecule Identification

Common Name

3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester

Definition

3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester 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. 3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester has been detected, but not quantified in, several different foods, such as common wheats (Triticum aestivum), green bell peppers (Capsicum annuum), peppers (Capsicum annuum), orange bell peppers (Capsicum annuum), and red bell peppers (Capsicum annuum). This could make 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic Acid ethyl ester a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5-Dimethyl-1-(3-Nitrophenyl)-1h-Pyrazole-4-Carboxylic Acid Ethyl Ester.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate ethyl ester	Generator

Chemical Formula

C₁₄H₁₅N₃O₄

Average Molecular Weight

289.2866

Monoisotopic Molecular Weight

289.106255983

IUPAC Name

ethyl 3,5-dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylate

Traditional Name

ethyl 3,5-dimethyl-1-(3-nitrophenyl)pyrazole-4-carboxylate

CAS Registry Number

Not Available

SMILES

CCOC(=O)C1=C(C)N(N=C1C)C1=CC(=CC=C1)[N+]([O-])=O

InChI Identifier

InChI=1S/C14H15N3O4/c1-4-21-14(18)13-9(2)15-16(10(13)3)11-6-5-7-12(8-11)17(19)20/h5-8H,4H2,1-3H3

InChI Key

MSYGAHOHLUJIKV-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
Nitrobenzene
Nitroaromatic compound
Pyrazole-4-carboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Vinylogous amide
Heteroaromatic compound
Organic nitro compound
Carboxylic acid ester
C-nitro compound
Azacycle
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.11 g/L	ALOGPS
logP	2.5	ALOGPS
logP	2.69	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	1.99	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	89.94 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	78.26 m³·mol⁻¹	ChemAxon
Polarizability	29.69 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0256476

DrugBank ID

DB01959

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB004687

KNApSAcK ID

Not Available

Chemspider ID

571205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester (CFc000236000)

MOL for CFc000236000 (3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester)

3D MOL for CFc000236000 (3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester)

3D SDF for CFc000236000 (3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester)

3D-SDF for CFc000236000 (3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester)

PDB for CFc000236000 (3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester)

3D PDB for CFc000236000 (3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester)

SMILES for CFc000236000 (3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester)

INCHI for CFc000236000 (3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester)

Structure for CFc000236000 (3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester)

3D Structure for CFc000236000 (3,5-Dimethyl-1-(3-nitrophenyl)-1H-pyrazole-4-carboxylic acid ethyl ester)