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

ID: ALA1098190

PubChem CID: 46888076

Max Phase: Preclinical

Molecular Formula: C16H13ClN2O

Molecular Weight: 284.75

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H13ClN2O/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:  RGQXLJGAMROVPZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    6.3988  -17.8674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4008  -17.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1167  -16.6310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8305  -17.0471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8264  -17.8697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1105  -18.2798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7791  -15.8445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6046  -15.8245    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8791  -16.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2255  -17.1027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5462  -16.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7034  -16.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1266  -15.9033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9531  -15.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3531  -16.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9300  -17.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1045  -17.3315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6872  -18.2828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6855  -19.1078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1780  -16.6523    0.0000 Cl  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:

   

   ALA1098190

   5-(4-chlorophenyl)-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: 284.75

Molecular Weight (Monoisotopic): 284.0716

AlogP: 4.41

#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: 13.80

CX Basic pKa: 2.57

CX LogP: 4.32

CX LogD: 4.32

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.77

Np Likeness Score: -1.47

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