(4-Chloro-3,5-dimethyl-1H-pyrazol-1-yl)(pyridin-4-yl)methanone

ID: ALA4283728

Chembl Id: CHEMBL4283728

PubChem CID: 1223927

Max Phase: Preclinical

Molecular Formula: C11H10ClN3O

Molecular Weight: 235.67

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C(=O)c2ccncc2)c(C)c1Cl

Standard InChI:  InChI=1S/C11H10ClN3O/c1-7-10(12)8(2)15(14-7)11(16)9-3-5-13-6-4-9/h3-6H,1-2H3

Standard InChI Key:  YCKMMEWZFSKOHG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4283728

   (4-Chloro-3,5-dimethylpyrazol-1-yl)-pyridin-4-ylmethanone

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: 235.67

Molecular Weight (Monoisotopic): 235.0512

AlogP: 2.24

#Rotatable Bonds: 1

Polar Surface Area: 47.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.91

CX LogP: 1.17

CX LogD: 1.17

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -1.85

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