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

ID: ALA3793492

Chembl Id: CHEMBL3793492

PubChem CID: 127027867

Max Phase: Preclinical

Molecular Formula: C17H14ClN5O

Molecular Weight: 339.79

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1c(-c2ccc(Cl)cc2)n[nH]c1C(=O)N/N=C/c1ccccc1

Standard InChI:  InChI=1S/C17H14ClN5O/c18-13-8-6-12(7-9-13)15-14(19)16(22-21-15)17(24)23-20-10-11-4-2-1-3-5-11/h1-10H,19H2,(H,21,22)(H,23,24)/b20-10+

Standard InChI Key:  XTEVYMZZCHYNKR-KEBDBYFISA-N

Alternative Forms

1. Parent:

   

   ALA3793492

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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: 339.79

Molecular Weight (Monoisotopic): 339.0887

AlogP: 3.08

#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: 1.59

CX LogP: 3.65

CX LogD: 3.65

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.50

Np Likeness Score: -1.77

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