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

ID: ALA374252

Chembl Id: CHEMBL374252

Cas Number: 29211-49-2

PubChem CID: 667652

Max Phase: Preclinical

Molecular Formula: C9H9N3O

Molecular Weight: 175.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=NN(c2ccccn2)C(=O)C1

Standard InChI:  InChI=1S/C9H9N3O/c1-7-6-9(13)12(11-7)8-4-2-3-5-10-8/h2-5H,6H2,1H3

Standard InChI Key:  YRMYSKQWKJIJMR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA374252

   5-methyl-2-pyridin-2-yl-4H-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: 175.19

Molecular Weight (Monoisotopic): 175.0746

AlogP: 1.19

#Rotatable Bonds: 1

Polar Surface Area: 45.56

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.01

CX LogP: 0.90

CX LogD: 0.90

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.64

Np Likeness Score: -1.47

References

1. Nakagawa H, Ohyama R, Kimata A, Suzuki T, Miyata N..  (2006)  Hydroxyl radical scavenging by edaravone derivatives: Efficient scavenging by 3-methyl-1-(pyridin-2-yl)-5-pyrazolone with an intramolecular base.,  16  (23): [PMID:16997555] [10.1016/j.bmcl.2006.09.005]

2. Le Biannic R, Magnez R, Klupsch F, Leleu-Chavain N, Thiroux B, Tardy M, El Bouazzati H, Dezitter X, Renault N, Vergoten G, Bailly C, Quesnel B, Thuru X, Millet R..  (2022)  Pyrazolones as inhibitors of immune checkpoint blocking the PD-1/PD-L1 interaction.,  236  [PMID:35429911] [10.1016/j.ejmech.2022.114343]

Source

Source(1):

• Scientific Literature