3-methyl-2-(4-methylbenzoyl)-1,2-dihydropyrazol-5-one

ID: ALA4279910

Chembl Id: CHEMBL4279910

PubChem CID: 23342610

Max Phase: Preclinical

Molecular Formula: C12H12N2O2

Molecular Weight: 216.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)n2[nH]c(C)cc2=O)cc1

Standard InChI:  InChI=1S/C12H12N2O2/c1-8-3-5-10(6-4-8)12(16)14-11(15)7-9(2)13-14/h3-7,13H,1-2H3

Standard InChI Key:  KEGNDIGJIMTBJP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4279910

   5-methyl-2-(4-methylbenzoyl)-1H-pyrazol-3-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 216.24

Molecular Weight (Monoisotopic): 216.0899

AlogP: 1.48

#Rotatable Bonds: 1

Polar Surface Area: 54.86

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 5.28

CX Basic pKa: ┄

CX LogP: 1.75

CX LogD: 0.58

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.78

Np Likeness Score: -0.87

References

1. Channar PA, Afzal S, Ejaz SA, Saeed A, Larik FA, Mahesar PA, Lecka J, Sévigny J, Erben MF, Iqbal J..  (2018)  Exploration of carboxy pyrazole derivatives: Synthesis, alkaline phosphatase, nucleotide pyrophosphatase/phosphodiesterase and nucleoside triphosphate diphosphohydrolase inhibition studies with potential anticancer profile.,  156  [PMID:30015078] [10.1016/j.ejmech.2018.07.002]

Source

Source(1):

• Scientific Literature