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

ID: ALA5280524

Max Phase: Preclinical

Molecular Formula: C18H17ClFN3S

Molecular Weight: 361.87

Names and Identifiers

Canonical SMILES:  CCNC(=S)N1N=C(c2ccc(Cl)cc2)CC1c1ccc(F)cc1

Standard InChI:  InChI=1S/C18H17ClFN3S/c1-2-21-18(24)23-17(13-5-9-15(20)10-6-13)11-16(22-23)12-3-7-14(19)8-4-12/h3-10,17H,2,11H2,1H3,(H,21,24)

Standard InChI Key:  JYSVAOLIDNHENN-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.3059    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4809    0.4466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2307   -0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -0.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5518   -0.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843   -1.6529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -2.0652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699   -2.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5986   -2.0652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.5659   -0.5708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1493    0.0122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9435   -0.2013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1570   -0.9983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5777   -1.5797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7803   -1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9535   -1.2117    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7183    1.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5432    1.1612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    1.8737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5411    2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7204    2.5897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3041    1.8782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -3.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535    3.3025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  1  5  2  0
  5  4  1  0
  4  6  1  0
  6  7  1  0
  7  8  1  0
  6  9  2  0
  3 10  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 10 15  1  0
 13 16  1  0
 17  1  1  0
 18 17  2  0
 19 18  1  0
 20 19  2  0
 21 20  1  0
 17 22  1  0
 22 21  2  0
  8 23  1  0
 20 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5280524

   ---

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: 361.87

Molecular Weight (Monoisotopic): 361.0816

AlogP: 4.52

#Rotatable Bonds: 3

Polar Surface Area: 27.63

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.07

CX Basic pKa: 1.06

CX LogP: 4.78

CX LogD: 4.78

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.81

Np Likeness Score: -1.79

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