ChemFOnt: Showing chemical card for 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid (CFc000224173)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:25 UTC

Chemfont ID

CFc000224173

Molecule Identification

Common Name

3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid

Definition

2-[3-(4-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic 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-[3-(4-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-[3-(4-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetate	Generator
3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetate	Generator

Chemical Formula

C₁₉H₂₂N₄O₃

Average Molecular Weight

354.41

Monoisotopic Molecular Weight

354.169190584

IUPAC Name

2-[3-(4-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)-1H-pyrazolo[3,4-b]pyridin-1-yl]acetic acid

Traditional Name

[3-(4-{[1-(dimethylamino)propan-2-yl]oxy}phenyl)pyrazolo[3,4-b]pyridin-1-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CC(CN(C)C)OC1=CC=C(C=C1)C1=NN(CC(O)=O)C2=C1C=CC=N2

InChI Identifier

InChI=1S/C19H22N4O3/c1-13(11-22(2)3)26-15-8-6-14(7-9-15)18-16-5-4-10-20-19(16)23(21-18)12-17(24)25/h4-10,13H,11-12H2,1-3H3,(H,24,25)

InChI Key

DYLPVOLNSXUKPG-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
Alpha-amino acid or derivatives
Pyrazolopyridine
Phenoxy compound
Phenol ether
Alkyl aryl ether
Benzenoid
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Amino acid
Tertiary aliphatic amine
Tertiary amine
Amino acid or derivatives
Azacycle
Monocarboxylic acid or derivatives
Ether
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	0.11 g/L	ALOGPS
logP	2.22	ALOGPS
logP	-0.37	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.48	ChemAxon
pKa (Strongest Basic)	8.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.48 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	108.83 m³·mol⁻¹	ChemAxon
Polarizability	38.64 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	Yes	ChemAxon

External Links

HMDB ID

HMDB0244637

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

112655

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

126855

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid (CFc000224173)

MOL for CFc000224173 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

3D MOL for CFc000224173 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

3D SDF for CFc000224173 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

3D-SDF for CFc000224173 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

PDB for CFc000224173 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

3D PDB for CFc000224173 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

SMILES for CFc000224173 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

INCHI for CFc000224173 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

Structure for CFc000224173 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)

3D Structure for CFc000224173 (3-(4-(2-Dimethylamino-1-methylethoxy)phenyl)-1H-pyrazolo(3,4-b)pyridine-1-acetic acid)