ChemFOnt: Showing chemical card for 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile (CFc000229842)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:56:54 UTC

Chemfont ID

CFc000229842

Molecule Identification

Common Name

4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile

Definition

4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. Based on a literature review very few articles have been published on 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₁₉F₃N₆O

Average Molecular Weight

416.408

Monoisotopic Molecular Weight

416.157243745

IUPAC Name

4-[1-hydroxy-1-(1,2,3,6-tetrahydropyrazin-1-yl)ethyl]-7-[3-(trifluoromethyl)phenyl]-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Traditional Name

4-[1-(3,6-dihydro-2H-pyrazin-1-yl)-1-hydroxyethyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

CAS Registry Number

Not Available

SMILES

CC(O)(N1CCN=CC1)N1CC=C(N2N=CC(C#N)=C12)C1=CC(=CC=C1)C(F)(F)F

InChI Identifier

InChI=1S/C20H19F3N6O/c1-19(30,27-9-6-25-7-10-27)28-8-5-17(29-18(28)15(12-24)13-26-29)14-3-2-4-16(11-14)20(21,22)23/h2-6,11,13,30H,7-10H2,1H3

InChI Key

GSQLHOYEWAKULC-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Pyrazolopyrimidine
Dialkylarylamine
Pyrimidine
Heteroaromatic compound
Pyrazole
Azole
Orthocarboxylic acid derivative
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Nitrile
Carbonitrile
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Imine
Alkyl halide
Alkyl fluoride
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	0.056 g/L	ALOGPS
logP	2.76	ALOGPS
logP	2.58	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.66	ChemAxon
pKa (Strongest Basic)	5.94	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	118.45 m³·mol⁻¹	ChemAxon
Polarizability	39.3 Å³	ChemAxon
Number of Rings	4	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

HMDB0250308

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

170406

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

196720

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile (CFc000229842)

MOL for CFc000229842 (4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile)

3D MOL for CFc000229842 (4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile)

3D SDF for CFc000229842 (4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile)

3D-SDF for CFc000229842 (4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile)

PDB for CFc000229842 (4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile)

3D PDB for CFc000229842 (4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile)

SMILES for CFc000229842 (4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile)

INCHI for CFc000229842 (4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile)

Structure for CFc000229842 (4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile)

3D Structure for CFc000229842 (4,5-Dihydro-4-((1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile)