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

ID: ALA3794431

Chembl Id: CHEMBL3794431

PubChem CID: 127027868

Max Phase: Preclinical

Molecular Formula: C17H13ClFN5O

Molecular Weight: 357.78

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C17H13ClFN5O/c18-12-5-3-11(4-6-12)15-14(20)16(23-22-15)17(25)24-21-9-10-1-7-13(19)8-2-10/h1-9H,20H2,(H,22,23)(H,24,25)/b21-9+

Standard InChI Key:  KDIFYKOSQMGYBQ-ZVBGSRNCSA-N

Alternative Forms

1. Parent:

   

   ALA3794431

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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: 357.78

Molecular Weight (Monoisotopic): 357.0793

AlogP: 3.22

#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: 1.37

CX LogP: 3.79

CX LogD: 3.79

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.49

Np Likeness Score: -2.00

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