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

ID: ALA3794500

Chembl Id: CHEMBL3794500

PubChem CID: 127031215

Max Phase: Preclinical

Molecular Formula: C18H16ClN5O2

Molecular Weight: 369.81

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(/C=N/NC(=O)c2[nH]nc(-c3ccc(Cl)cc3)c2N)cc1

Standard InChI:  InChI=1S/C18H16ClN5O2/c1-26-14-8-2-11(3-9-14)10-21-24-18(25)17-15(20)16(22-23-17)12-4-6-13(19)7-5-12/h2-10H,20H2,1H3,(H,22,23)(H,24,25)/b21-10+

Standard InChI Key:  UDLHJVARSXNYBN-UFFVCSGVSA-N

Alternative Forms

1. Parent:

   

   ALA3794500

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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: 369.81

Molecular Weight (Monoisotopic): 369.0993

AlogP: 3.08

#Rotatable Bonds: 5

Polar Surface Area: 105.39

Molecular Species: NEUTRAL

HBA: 5

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 7

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.02

CX Basic pKa: 1.58

CX LogP: 3.49

CX LogD: 3.49

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.47

Np Likeness Score: -1.63

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