4-amino-3-(4-chlorophenyl)-N'-[(E)-(4-chlorophenyl)methylidene]-1H-pyrazole-5-carbohydrazide

ID: ALA3794129

Chembl Id: CHEMBL3794129

PubChem CID: 127027869

Max Phase: Preclinical

Molecular Formula: C17H13Cl2N5O

Molecular Weight: 374.23

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N/N=C/c1ccc(Cl)cc1

Standard InChI:  InChI=1S/C17H13Cl2N5O/c18-12-5-1-10(2-6-12)9-21-24-17(25)16-14(20)15(22-23-16)11-3-7-13(19)8-4-11/h1-9H,20H2,(H,22,23)(H,24,25)/b21-9+

Standard InChI Key:  SCJNRKXPSHLDGN-ZVBGSRNCSA-N

Alternative Forms

1. Parent:

   

   ALA3794129

   ---

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: 374.23

Molecular Weight (Monoisotopic): 373.0497

AlogP: 3.73

#Rotatable Bonds: 4

Polar Surface Area: 96.16

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.02

CX Basic pKa: 1.35

CX LogP: 4.25

CX LogD: 4.25

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.48

Np Likeness Score: -1.64

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