1-{[4-amino-3-(4-chlorophenyl)-1H-pyrazol-5-yl]carbonyl}pyrazolidine-3,5-dione

ID: ALA3793706

Chembl Id: CHEMBL3793706

PubChem CID: 127027555

Max Phase: Preclinical

Molecular Formula: C13H10ClN5O3

Molecular Weight: 319.71

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N1NC(=O)CC1=O

Standard InChI:  InChI=1S/C13H10ClN5O3/c14-7-3-1-6(2-4-7)11-10(15)12(17-16-11)13(22)19-9(21)5-8(20)18-19/h1-4H,5,15H2,(H,16,17)(H,18,20)

Standard InChI Key:  YGHOVWZDTORZAC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793706

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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: 319.71

Molecular Weight (Monoisotopic): 319.0472

AlogP: 0.72

#Rotatable Bonds: 2

Polar Surface Area: 121.18

Molecular Species: ACID

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 5.00

CX Basic pKa: 1.07

CX LogP: 1.02

CX LogD: -1.31

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.56

Np Likeness Score: -1.07

References

1. Hafez HN, El-Gazzar AR, Al-Hussain SA..  (2016)  Novel pyrazole derivatives with oxa/thiadiazolyl, pyrazolyl moieties and pyrazolo[4,3-d]-pyrimidine derivatives as potential antimicrobial and anticancer agents.,  26  (10): [PMID:27080187] [10.1016/j.bmcl.2016.03.117]

Source

Source(1):

• Scientific Literature