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

ID: ALA1098191

PubChem CID: 46888077

Max Phase: Preclinical

Molecular Formula: C16H13BrN2O

Molecular Weight: 329.20

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cc(-c3ccc(Br)cc3)n[nH]2)cc1

Standard InChI:  InChI=1S/C16H13BrN2O/c1-20-14-8-4-12(5-9-14)16-10-15(18-19-16)11-2-6-13(17)7-3-11/h2-10H,1H3,(H,18,19)

Standard InChI Key:  MOFLDNZCVDMNBF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   17.5863  -17.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5883  -16.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3042  -16.4102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0180  -16.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0139  -17.6489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2980  -18.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.9666  -15.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   20.7921  -15.6036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.0666  -16.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4130  -16.8819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7337  -16.4168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8901  -16.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2676  -15.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.0932  -15.5643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5382  -16.2616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.1607  -16.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3357  -17.0316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8747  -18.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.8730  -18.8870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3623  -16.2229    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  1  6  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
  7 11  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
  9 12  1  0
  4 11  1  0
  1  2  1  0
 18 19  1  0
  1 18  1  0
  2  3  2  0
 15 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1098191

   5-(4-bromophenyl)-3-(4-methoxyphenyl)-1H-pyrazole

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: 329.20

Molecular Weight (Monoisotopic): 328.0211

AlogP: 4.51

#Rotatable Bonds: 3

Polar Surface Area: 37.91

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.79

CX Basic pKa: 2.57

CX LogP: 4.49

CX LogD: 4.49

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.34

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