5-(4-fluorophenyl)-3-(4-methoxyphenyl)-N-(prop-2-en-1-yl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

ID: ALA5284128

Max Phase: Preclinical

Molecular Formula: C20H20FN3OS

Molecular Weight: 369.47

Names and Identifiers

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

Standard InChI:  InChI=1S/C20H20FN3OS/c1-3-12-22-20(26)24-19(15-4-8-16(21)9-5-15)13-18(23-24)14-6-10-17(25-2)11-7-14/h3-11,19H,1,12-13H2,2H3,(H,22,26)

Standard InChI Key:  FOOANEDKZWYYSH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 26 28  0  0  0  0  0  0  0  0999 V2000
   -0.8935    0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0685    0.8599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1815    0.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -0.4147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1394    0.0771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9782   -0.1575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5617    0.4255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3558    0.2119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5693   -0.5850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -1.1664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1926   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3060    1.5742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1308    1.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5413    2.2870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1288    3.0015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3081    3.0030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8918    2.2915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4720   -1.2396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -1.6519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1862   -1.6519    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.7984    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -2.4767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -2.8909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4750   -3.7158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412    3.7158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3660    3.7158    0.0000 C   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
  6  3  1  0
  7  6  2  0
  8  7  1  0
  9  8  2  0
 10  9  1  0
  6 11  1  0
 11 10  2  0
 12  1  1  0
 13 12  2  0
 14 13  1  0
 15 14  2  0
 16 15  1  0
 12 17  1  0
 17 16  2  0
  4 18  1  0
 18 19  1  0
 18 20  2  0
  9 21  1  0
 19 22  1  0
 22 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5284128

   ---

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: 369.47

Molecular Weight (Monoisotopic): 369.1311

AlogP: 4.05

#Rotatable Bonds: 5

Polar Surface Area: 36.86

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.96

CX Basic pKa: 1.51

CX LogP: 4.40

CX LogD: 4.40

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.64

Np Likeness Score: -1.48

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