4-(3-(4-(Trifluoromethyl)phenyl)-1H-pyrazol-5-yl)aniline

ID: ALA1097848

PubChem CID: 46888033

Max Phase: Preclinical

Molecular Formula: C16H12F3N3

Molecular Weight: 303.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n[nH]2)cc1

Standard InChI:  InChI=1S/C16H12F3N3/c17-16(18,19)12-5-1-10(2-6-12)14-9-15(22-21-14)11-3-7-13(20)8-4-11/h1-9H,20H2,(H,21,22)

Standard InChI Key:  DRYAJSVXSBYUOV-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    5.2371   -6.4858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9530   -6.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9550   -5.2495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6708   -4.8394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3846   -5.2554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3805   -6.0780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6647   -6.4882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3333   -4.0528    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1588   -4.0328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4333   -4.8107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7796   -5.3110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1003   -4.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2577   -4.8088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697   -4.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4963   -4.0909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9076   -4.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4956   -5.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6699   -5.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7326   -4.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1446   -5.5238    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.1456   -4.0949    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.5520   -4.7784    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  2  7  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
  8 12  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 13 18  2  0
 10 13  1  0
  5 12  1  0
 16 19  1  0
  1  2  1  0
 19 20  1  0
  2  3  1  0
 19 21  1  0
  3  4  2  0
 19 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1097848

   4-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-3-yl]aniline

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 303.29

Molecular Weight (Monoisotopic): 303.0983

AlogP: 4.34

#Rotatable Bonds: 2

Polar Surface Area: 54.70

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.06

CX LogP: 3.93

CX LogD: 3.93

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.69

Np Likeness Score: -1.45

References

1. Shaw AY, Liau HH, Lu PJ, Yang CN, Lee CH, Chen JY, Xu Z, Flynn G..  (2010)  3,5-Diaryl-1H-pyrazole as a molecular scaffold for the synthesis of apoptosis-inducing agents.,  18  (9): [PMID:20381360] [10.1016/j.bmc.2010.03.016]

Source

Source(1):

• Scientific Literature