3-(4-Fluorophenyl)-5-(4-nitrophenyl)-1H-pyrazole

ID: ALA1097145

PubChem CID: 135543258

Max Phase: Preclinical

Molecular Formula: C15H10FN3O2

Molecular Weight: 283.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(-c2cc(-c3ccc(F)cc3)n[nH]2)cc1

Standard InChI:  InChI=1S/C15H10FN3O2/c16-12-5-1-10(2-6-12)14-9-15(18-17-14)11-3-7-13(8-4-11)19(20)21/h1-9H,(H,17,18)

Standard InChI Key:  FHXOKNGNJIYOOH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    9.9919  -11.1967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8184  -11.1893    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0813  -11.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4172  -12.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7436  -11.9872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9062  -11.9789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3217  -11.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1492  -11.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5579  -11.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1457  -12.7030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158  -12.6950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0321  -12.3975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0266  -13.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3149  -13.6361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6005  -13.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5998  -12.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3156  -11.9854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848  -13.6385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8834  -14.4620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1682  -13.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3837  -11.9960    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  1  5  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  6 11  2  0
  3  6  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 12 17  2  0
 18 19  2  0
 18 20  1  0
 15 18  1  0
  5 12  1  0
  9 21  1  0
M  CHG  2  18   1  20  -1
M  END

Alternative Forms

1. Parent:

   

   ALA1097145

   ---

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: 283.26

Molecular Weight (Monoisotopic): 283.0757

AlogP: 3.79

#Rotatable Bonds: 3

Polar Surface Area: 71.82

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.09

CX Basic pKa: 2.47

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.59

Np Likeness Score: -1.98

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