ChemFOnt: Showing chemical card for 2-(1H-Indazol-3-yl)acetic acid (CFc000224448)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:57 UTC

Chemfont ID

CFc000224448

Molecule Identification

Common Name

2-(1H-Indazol-3-yl)acetic acid

Definition

2-(1H-Indazol-3-yl)acetic acid belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene. Based on a literature review very few articles have been published on 2-(1H-Indazol-3-yl)acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(1H-Indazol-3-yl)acetate	Generator

Chemical Formula

C₉H₈N₂O₂

Average Molecular Weight

176.175

Monoisotopic Molecular Weight

176.058577506

IUPAC Name

2-(2H-indazol-3-yl)acetic acid

Traditional Name

2H-indazol-3-ylacetic acid

CAS Registry Number

Not Available

SMILES

OC(=O)CC1=C2C=CC=CC2=NN1

InChI Identifier

InChI=1S/C9H8N2O2/c12-9(13)5-8-6-3-1-2-4-7(6)10-11-8/h1-4H,5H2,(H,10,11)(H,12,13)

InChI Key

JEEDFPVACIKHEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indazoles. Indazoles are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrazoles

Sub Class

Indazoles

Direct Parent

Indazoles

Alternative Parents

Substituents

Benzopyrazole
Indazole
Benzenoid
Azole
Pyrazole
Heteroaromatic compound
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2 g/L	ALOGPS
logP	1.14	ALOGPS
logP	1.21	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	4.27	ChemAxon
pKa (Strongest Basic)	1.68	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	65.98 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.01 m³·mol⁻¹	ChemAxon
Polarizability	17.2 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

HMDB0244912

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

10711866

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12470263

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2-(1H-Indazol-3-yl)acetic acid (CFc000224448)

MOL for CFc000224448 (2-(1H-Indazol-3-yl)acetic acid)

3D MOL for CFc000224448 (2-(1H-Indazol-3-yl)acetic acid)

3D SDF for CFc000224448 (2-(1H-Indazol-3-yl)acetic acid)

3D-SDF for CFc000224448 (2-(1H-Indazol-3-yl)acetic acid)

PDB for CFc000224448 (2-(1H-Indazol-3-yl)acetic acid)

3D PDB for CFc000224448 (2-(1H-Indazol-3-yl)acetic acid)

SMILES for CFc000224448 (2-(1H-Indazol-3-yl)acetic acid)

INCHI for CFc000224448 (2-(1H-Indazol-3-yl)acetic acid)

Structure for CFc000224448 (2-(1H-Indazol-3-yl)acetic acid)

3D Structure for CFc000224448 (2-(1H-Indazol-3-yl)acetic acid)