2-{[4-amino-3-(4-chlorophenyl)-1H-pyrazol-5-yl]carbonyl}5-methyl-2,4-dihydro-3H-pyrazol-3-one

ID: ALA3793812

Chembl Id: CHEMBL3793812

PubChem CID: 127032395

Max Phase: Preclinical

Molecular Formula: C14H12ClN5O2

Molecular Weight: 317.74

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=NN(C(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2N)C(=O)C1

Standard InChI:  InChI=1S/C14H12ClN5O2/c1-7-6-10(21)20(19-7)14(22)13-11(16)12(17-18-13)8-2-4-9(15)5-3-8/h2-5H,6,16H2,1H3,(H,17,18)

Standard InChI Key:  ICGJETDOFKKRRW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3793812

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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: 317.74

Molecular Weight (Monoisotopic): 317.0680

AlogP: 2.06

#Rotatable Bonds: 2

Polar Surface Area: 104.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 12.62

CX Basic pKa: 1.01

CX LogP: 2.17

CX LogD: 2.17

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.83

Np Likeness Score: -1.14

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