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

ID: ALA5284112

Chembl Id: CHEMBL5284112

Max Phase: Preclinical

Molecular Formula: C20H17N5O

Molecular Weight: 343.39

Names and Identifiers

Canonical SMILES:  CC1=Nc2cc(-c3ccccc3)nn2C(=O)/C1=N\Nc1ccc(C)cc1

Standard InChI:  InChI=1S/C20H17N5O/c1-13-8-10-16(11-9-13)22-23-19-14(2)21-18-12-17(24-25(18)20(19)26)15-6-4-3-5-7-15/h3-12,22H,1-2H3/b23-19-

Standard InChI Key:  HPORILUBSTZOEF-NMWGTECJSA-N

Alternative Forms

1. Parent:

   

   ALA5284112

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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: 343.39

Molecular Weight (Monoisotopic): 343.1433

AlogP: 4.07

#Rotatable Bonds: 3

Polar Surface Area: 71.64

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.43

CX Basic pKa: 0.00

CX LogP: 5.11

CX LogD: 4.83

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.73

Np Likeness Score: -1.38

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