3-(4-chlorophenyl)-5-(4-fluorophenyl)-N-phenyl-4,5-dihydro-1H-pyrazole-1-carbothioamide

ID: ALA5284012

Max Phase: Preclinical

Molecular Formula: C22H17ClFN3S

Molecular Weight: 409.92

Names and Identifiers

Canonical SMILES:  Fc1ccc(C2CC(c3ccc(Cl)cc3)=NN2C(=S)Nc2ccccc2)cc1

Standard InChI:  InChI=1S/C22H17ClFN3S/c23-17-10-6-15(7-11-17)20-14-21(16-8-12-18(24)13-9-16)27(26-20)22(28)25-19-4-2-1-3-5-19/h1-13,21H,14H2,(H,25,28)

Standard InChI Key:  FXXDXVDOHUAMFC-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -0.2307    0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -0.2105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518    0.2813    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659    0.0466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9435    0.4162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -0.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5411    3.2057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.1699   -1.4477    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -1.4477    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -0.5941    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -2.2725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -2.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5434   -3.5075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1710   -3.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8825   -3.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8873   -2.6867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    3.9200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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 22 27  1  0
 15 28  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284012

   ---

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: 409.92

Molecular Weight (Monoisotopic): 409.0816

AlogP: 6.03

#Rotatable Bonds: 3

Polar Surface Area: 27.63

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.99

CX Basic pKa: 1.02

CX LogP: 6.44

CX LogD: 6.44

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.54

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