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

ID: ALA1099177

PubChem CID: 135510984

Max Phase: Preclinical

Molecular Formula: C15H10ClN3O2

Molecular Weight: 299.72

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H10ClN3O2/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:  QSWCWEZCOFJLMS-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   19.7225  -11.2705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.5490  -11.2631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.8118  -12.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.1478  -12.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.4742  -12.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.6367  -12.0309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0332  -11.3053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8604  -11.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2879  -11.9990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8906  -12.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0607  -12.7359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7587  -12.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7573  -13.2946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0458  -13.7096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3314  -13.2970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3307  -12.4699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0464  -12.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6157  -13.7120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.6143  -14.5355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8991  -13.2958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.1136  -11.9829    0.0000 Cl  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:

   

   ALA1099177

   ---

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: 299.72

Molecular Weight (Monoisotopic): 299.0462

AlogP: 4.31

#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: 12.97

CX Basic pKa: 2.44

CX LogP: 4.42

CX LogD: 4.42

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.58

Np Likeness Score: -1.88

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]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays