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

ID: ALA5282135

Max Phase: Preclinical

Molecular Formula: C23H20FN3S

Molecular Weight: 389.50

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2=NN(C(=S)Nc3ccccc3)C(c3ccc(F)cc3)C2)cc1

Standard InChI:  InChI=1S/C23H20FN3S/c1-16-7-9-17(10-8-16)21-15-22(18-11-13-19(24)14-12-18)27(26-21)23(28)25-20-5-3-2-4-6-20/h2-14,22H,15H2,1H3,(H,25,28)

Standard InChI Key:  NGWDAWTZAYXPLB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   -0.4809    1.0641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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    0.2814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9435    0.4161    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   -0.9622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5986   -1.4478    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9536   -0.5942    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   -2.6852    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   -3.5110    0.0000 C   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:

   

   ALA5282135

   ---

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: 389.50

Molecular Weight (Monoisotopic): 389.1362

AlogP: 5.68

#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: 1.57

CX LogP: 6.35

CX LogD: 6.35

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.58

Np Likeness Score: -1.65

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