2-phenyl-6-(2-(p-tolyl)hydrazineylidene)-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7(6H)-one

ID: ALA5265768

Chembl Id: CHEMBL5265768

Max Phase: Preclinical

Molecular Formula: C20H14F3N5O

Molecular Weight: 397.36

Names and Identifiers

Canonical SMILES:  Cc1ccc(N/N=C2\C(=O)n3nc(-c4ccccc4)cc3N=C2C(F)(F)F)cc1

Standard InChI:  InChI=1S/C20H14F3N5O/c1-12-7-9-14(10-8-12)25-26-17-18(20(21,22)23)24-16-11-15(27-28(16)19(17)29)13-5-3-2-4-6-13/h2-11,25H,1H3/b26-17-

Standard InChI Key:  DEDQDZFUEWIEGZ-ONUIUJJFSA-N

Alternative Forms

1. Parent:

   

   ALA5265768

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 397.36

Molecular Weight (Monoisotopic): 397.1150

AlogP: 4.62

#Rotatable Bonds: 3

Polar Surface Area: 71.64

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.00

CX Basic pKa: ┄

CX LogP: 6.25

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.40

References

1. Hammouda MM, Gaffer HE, Elattar KM..  (2022)  Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-a]pyrimidine scaffold.,  13  (10.0): [PMID:36325400] [10.1039/d2md00192f]

Source

Source(1):

• Scientific Literature