ethyl 1-(4-fluorobenzyl)-5-(4-methylbenzamido)-1H-pyrazole-3-carboxylate

ID: ALA5184856

Chembl Id: CHEMBL5184856

PubChem CID: 154637010

Max Phase: Preclinical

Molecular Formula: C21H20FN3O3

Molecular Weight: 381.41

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc(NC(=O)c2ccc(C)cc2)n(Cc2ccc(F)cc2)n1

Standard InChI:  InChI=1S/C21H20FN3O3/c1-3-28-21(27)18-12-19(23-20(26)16-8-4-14(2)5-9-16)25(24-18)13-15-6-10-17(22)11-7-15/h4-12H,3,13H2,1-2H3,(H,23,26)

Standard InChI Key:  HEXGJSQXGFRRSA-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5184856

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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: 381.41

Molecular Weight (Monoisotopic): 381.1489

AlogP: 3.81

#Rotatable Bonds: 6

Polar Surface Area: 73.22

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.66

Np Likeness Score: -1.98

References

1. Wang YH, Zhou MZ, Ye T, Wang PP, Lu R, Wang YL, Liu CX, Xiao W, Li JY, Meng ZB, Xu LL, Hu QH, Jiang C..  (2022)  Discovery of a Series of 5-Amide-1H-pyrazole-3-carboxyl Derivatives as Potent P2Y₁₄R Antagonists with Anti-Inflammatory Characters.,  65  (23.0): [PMID:36394994] [10.1021/acs.jmedchem.2c01632]

Source

Source(1):

• Scientific Literature