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

ID: ALA1095875

PubChem CID: 136086759

Max Phase: Preclinical

Molecular Formula: C15H10BrN3O2

Molecular Weight: 344.17

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C15H10BrN3O2/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:  ZBQHENCJXKUWKK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   -0.5538  -17.9842    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2726  -17.9770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5339  -18.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1286  -19.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021  -18.7747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595  -18.7780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7866  -18.0702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6138  -18.0884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0104  -18.8169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5825  -19.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7528  -19.5006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5176  -19.1849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5190  -20.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2306  -20.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9449  -20.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9456  -19.1837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2299  -18.7729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6606  -20.4258    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6620  -21.2491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3770  -20.0096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8361  -18.8363    0.0000 Br  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:

   

   ALA1095875

   ---

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: 344.17

Molecular Weight (Monoisotopic): 342.9956

AlogP: 4.41

#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: 12.96

CX Basic pKa: 2.43

CX LogP: 4.59

CX LogD: 4.59

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.56

Np Likeness Score: -1.75

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