ChemFOnt: Showing chemical card for 5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid (CFc000040383)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:41:51 UTC

Chemfont ID

CFc000040383

Molecule Identification

Common Name

5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid

Definition

5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid belongs to the family of Phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-Hydroxy-1-(4-sulfophenyl)-4-[(e)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylate	HMDB
5-Hydroxy-1-(4-sulphophenyl)-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylate	HMDB
5-Hydroxy-1-(4-sulphophenyl)-4-[(e)-2-(4-sulphophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylic acid	HMDB

Chemical Formula

C₁₆H₁₂N₄O₉S₂

Average Molecular Weight

468.418

Monoisotopic Molecular Weight

468.004569382

IUPAC Name

5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]-1H-pyrazole-3-carboxylic acid

Traditional Name

5-hydroxy-1-(4-sulfophenyl)-4-[(E)-2-(4-sulfophenyl)diazen-1-yl]pyrazole-3-carboxylic acid

CAS Registry Number

12225-21-7

SMILES

OC(=O)C1=NN(C(O)=C1\N=N\C1=CC=C(C=C1)S(O)(=O)=O)C1=CC=C(C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C16H12N4O9S2/c21-15-13(18-17-9-1-5-11(6-2-9)30(24,25)26)14(16(22)23)19-20(15)10-3-7-12(8-4-10)31(27,28)29/h1-8,21H,(H,22,23)(H,24,25,26)(H,27,28,29)/b18-17+

InChI Key

KPIQXPLWZCDIHI-ISLYRVAYSA-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
Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Pyrazole-5-carboxylic acid or derivatives
Pyrazole-3-carboxylic acid or derivatives
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Sulfonyl
Organosulfonic acid
Azo compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Organosulfur compound
Organic oxide
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.24 g/L	ALOGPS
logP	-0.39	ALOGPS
logP	-1.8	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	-3.9	ChemAxon
pKa (Strongest Basic)	-0.91	ChemAxon
Physiological Charge	-4	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	208.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	108.1 m³·mol⁻¹	ChemAxon
Polarizability	42.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0037722

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB016852

KNApSAcK ID

Not Available

Chemspider ID

11325508

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 5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid (CFc000040383)

MOL for CFc000040383 (5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid)

3D MOL for CFc000040383 (5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid)

3D SDF for CFc000040383 (5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid)

3D-SDF for CFc000040383 (5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid)

PDB for CFc000040383 (5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid)

3D PDB for CFc000040383 (5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid)

SMILES for CFc000040383 (5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid)

INCHI for CFc000040383 (5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid)

Structure for CFc000040383 (5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid)

3D Structure for CFc000040383 (5-Hydroxy-1-(4-sulfophenyl)-4-[(E)-(4-sulfophenyl)diazenyl]-1H-pyrazole-3-carboxylic acid)