1-(4-fluorobenzyl)-5-(4-nitrobenzamido)-1H-pyrazole-3-carboxylic acid

ID: ALA5183561

Chembl Id: CHEMBL5183561

PubChem CID: 168282961

Max Phase: Preclinical

Molecular Formula: C18H13FN4O5

Molecular Weight: 384.32

Names and Identifiers

Canonical SMILES:  O=C(Nc1cc(C(=O)O)nn1Cc1ccc(F)cc1)c1ccc([N+](=O)[O-])cc1

Standard InChI:  InChI=1S/C18H13FN4O5/c19-13-5-1-11(2-6-13)10-22-16(9-15(21-22)18(25)26)20-17(24)12-3-7-14(8-4-12)23(27)28/h1-9H,10H2,(H,20,24)(H,25,26)

Standard InChI Key:  PECPVHFKPLMABI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5183561

   ---

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: 384.32

Molecular Weight (Monoisotopic): 384.0870

AlogP: 2.93

#Rotatable Bonds: 6

Polar Surface Area: 127.36

Molecular Species: ACID

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.15

CX Basic pKa: ┄

CX LogP: 3.43

CX LogD: -0.02

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.50

Np Likeness Score: -2.02

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