5-{[1,1'-biphenyl]-4-yl}-1'-(4-chlorophenyl)-3'-(4-methoxyphenyl)-3,4-dihydro-1'H,2H-3,4'-bipyrazole

ID: ALA5284447

Max Phase: Preclinical

Molecular Formula: C31H25ClN4O

Molecular Weight: 505.02

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nn(-c3ccc(Cl)cc3)cc2C2CC(c3ccc(-c4ccccc4)cc3)=NN2)cc1

Standard InChI:  InChI=1S/C31H25ClN4O/c1-37-27-17-11-24(12-18-27)31-28(20-36(35-31)26-15-13-25(32)14-16-26)30-19-29(33-34-30)23-9-7-22(8-10-23)21-5-3-2-4-6-21/h2-18,20,30,34H,19H2,1H3

Standard InChI Key:  PPWSBDQPRBRJHV-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA5284447

   ---

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: 505.02

Molecular Weight (Monoisotopic): 504.1717

AlogP: 7.31

#Rotatable Bonds: 6

Polar Surface Area: 51.44

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 3.33

CX LogP: 7.41

CX LogD: 7.41

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.26

Np Likeness Score: -1.16

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