ChemFOnt: Showing chemical card for Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)- (CFc000223951)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:46:01 UTC

Chemfont ID

CFc000223951

Molecule Identification

Common Name

Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-

Definition

4-[2-(4-benzylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile belongs to the class of organic compounds known as n-piperazineacetamides. These are heterocyclic compounds containing a piperazine ring, which N-substituted with an acetamide group. Based on a literature review very few articles have been published on 4-[2-(4-benzylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,5-Dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)pyrazolo(1,5-a)pyrimidine-3-carbonitrile dihydrochloride	MeSH

Chemical Formula

C₂₇H₂₅F₃N₆O

Average Molecular Weight

506.533

Monoisotopic Molecular Weight

506.204193938

IUPAC Name

4-[2-(4-benzylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-4H,5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

Traditional Name

4-[2-(4-benzylpiperazin-1-yl)acetyl]-7-[3-(trifluoromethyl)phenyl]-5H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile

CAS Registry Number

Not Available

SMILES

FC(F)(F)C1=CC=CC(=C1)C1=CCN(C(=O)CN2CCN(CC3=CC=CC=C3)CC2)C2=C(C=NN12)C#N

InChI Identifier

InChI=1S/C27H25F3N6O/c28-27(29,30)23-8-4-7-21(15-23)24-9-10-35(26-22(16-31)17-32-36(24)26)25(37)19-34-13-11-33(12-14-34)18-20-5-2-1-3-6-20/h1-9,15,17H,10-14,18-19H2

InChI Key

KVRVFYBZHKPBDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-piperazineacetamides. These are heterocyclic compounds containing a piperazine ring, which N-substituted with an acetamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

N-piperazineacetamides

Alternative Parents

Substituents

Alpha-amino acid or derivatives
N-piperazineacetamide
Trifluoromethylbenzene
Pyrazolopyrimidine
Phenylmethylamine
Benzylamine
Aralkylamine
N-alkylpiperazine
Monocyclic benzene moiety
Pyrimidine
Benzenoid
Azole
Pyrazole
Heteroaromatic compound
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Carbonitrile
Nitrile
Azacycle
Carboxylic acid derivative
Alkyl fluoride
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Amine
Organic nitrogen compound
Alkyl halide
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	0.016 g/L	ALOGPS
logP	3.78	ALOGPS
logP	3.36	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	17.32	ChemAxon
pKa (Strongest Basic)	7.18	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	68.4 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	146.54 m³·mol⁻¹	ChemAxon
Polarizability	50.8 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0244415

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

143812

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163983

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)- (CFc000223951)

MOL for CFc000223951 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

3D MOL for CFc000223951 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

3D SDF for CFc000223951 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

3D-SDF for CFc000223951 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

PDB for CFc000223951 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

3D PDB for CFc000223951 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

SMILES for CFc000223951 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

INCHI for CFc000223951 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

Structure for CFc000223951 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)

3D Structure for CFc000223951 (Pyrazolo(1,5-a)pyrimidine-3-carbonitrile, 4,5-dihydro-4-((4-(phenylmethyl)-1-piperazinyl)acetyl)-7-(3-(trifluoromethyl)phenyl)-)