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

ID: ALA390695

Chembl Id: CHEMBL390695

Cas Number: 36140-78-0

PubChem CID: 674647

Max Phase: Preclinical

Molecular Formula: C12H11ClN2O

Molecular Weight: 234.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(C)n(C(=O)c2ccc(Cl)cc2)n1

Standard InChI:  InChI=1S/C12H11ClN2O/c1-8-7-9(2)15(14-8)12(16)10-3-5-11(13)6-4-10/h3-7H,1-2H3

Standard InChI Key:  JXBJSVPXZCXBOC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA390695

   1-(4-chloro-benzoyl)-3,5-dimethyl-1H-pyrazole

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: 234.69

Molecular Weight (Monoisotopic): 234.0560

AlogP: 2.84

#Rotatable Bonds: 1

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 0.58

CX LogP: 2.39

CX LogD: 2.39

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.76

Np Likeness Score: -2.17

References

1. Schepetkin IA, Khlebnikov AI, Quinn MT..  (2007)  N-benzoylpyrazoles are novel small-molecule inhibitors of human neutrophil elastase.,  50  (20): [PMID:17850059] [10.1021/jm070600+]

2. 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