3'-(4-methylphenyl)-1'-phenyl-5-(thiophen-2-yl)-3,4-dihydro-1'H,2H-3,4'-bipyrazole

ID: ALA5287197

Max Phase: Preclinical

Molecular Formula: C23H20N4S

Molecular Weight: 384.51

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nn(-c3ccccc3)cc2C2CC(c3cccs3)=NN2)cc1

Standard InChI:  InChI=1S/C23H20N4S/c1-16-9-11-17(12-10-16)23-19(15-27(26-23)18-6-3-2-4-7-18)20-14-21(25-24-20)22-8-5-13-28-22/h2-13,15,20,24H,14H2,1H3

Standard InChI Key:  INQXZXVZTASUGY-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA5287197

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 384.51

Molecular Weight (Monoisotopic): 384.1409

AlogP: 5.35

#Rotatable Bonds: 4

Polar Surface Area: 42.21

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.79

CX LogP: 5.74

CX LogD: 5.74

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.52

Np Likeness Score: -1.75

References

1. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V..  (2020)  Recent advancements in the development of bioactive pyrazoline derivatives.,  205  [PMID:32795767] [10.1016/j.ejmech.2020.112666]

Source

Source(1):

• Scientific Literature