ChemFOnt: Showing chemical card for 2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid (CFc000227622)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:52:50 UTC

Chemfont ID

CFc000227622

Molecule Identification

Common Name

2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid

Definition

2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid 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. Based on a literature review very few articles have been published on 2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoate	Generator
2-Sulphamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoate	Generator
2-Sulphamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid	Generator

Chemical Formula

C₁₈H₁₄F₃N₃O₄S

Average Molecular Weight

425.38

Monoisotopic Molecular Weight

425.065711606

IUPAC Name

5-[5-(4-methylphenyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl]-2-sulfamoylbenzoic acid

Traditional Name

5-[5-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]-2-sulfamoylbenzoic acid

CAS Registry Number

Not Available

SMILES

CC1=CC=C(C=C1)C1=CC(=NN1C1=CC(C(O)=O)=C(C=C1)S(N)(=O)=O)C(F)(F)F

InChI Identifier

InChI=1S/C18H14F3N3O4S/c1-10-2-4-11(5-3-10)14-9-16(18(19,20)21)23-24(14)12-6-7-15(29(22,27)28)13(8-12)17(25)26/h2-9H,1H3,(H,25,26)(H2,22,27,28)

InChI Key

UMOINECDMVSRLQ-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
Benzenesulfonamide
Benzoic acid or derivatives
Benzoic acid
Benzenesulfonyl group
Benzoyl
Toluene
Benzenoid
Organosulfonic acid amide
Monocyclic benzene moiety
Heteroaromatic compound
Aminosulfonyl compound
Sulfonyl
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Azacycle
Carboxylic acid derivative
Carboxylic acid
Alkyl halide
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Organooxygen compound
Organosulfur compound
Alkyl fluoride
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organic anion
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	0.003 g/L	ALOGPS
logP	3.45	ALOGPS
logP	3.58	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	2	ChemAxon
pKa (Strongest Basic)	0.075	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	115.28 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	99.49 m³·mol⁻¹	ChemAxon
Polarizability	37.97 Å³	ChemAxon
Number of Rings	3	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

HMDB0248087

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

32686019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

91418560

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid (CFc000227622)

MOL for CFc000227622 (2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid)

3D MOL for CFc000227622 (2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid)

3D SDF for CFc000227622 (2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid)

3D-SDF for CFc000227622 (2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid)

PDB for CFc000227622 (2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid)

3D PDB for CFc000227622 (2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid)

SMILES for CFc000227622 (2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid)

INCHI for CFc000227622 (2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid)

Structure for CFc000227622 (2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid)

3D Structure for CFc000227622 (2-Sulfamoyl-5-(5-(p-tolyl)-3-(trifluoromethyl)-1H-pyrazol-1-yl)benzoic acid)