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

ID: ALA1097872

Cas Number: 37613-37-9

PubChem CID: 24828141

Max Phase: Preclinical

Molecular Formula: C16H13FN2O

Molecular Weight: 268.29

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C16H13FN2O/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:  LZTULHXQCCNOBQ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
   -2.8429  -18.2132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8408  -17.3870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1250  -16.9769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4112  -17.3929    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4153  -18.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1311  -18.6257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4625  -16.1903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3629  -16.1703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6381  -16.9455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162  -17.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6955  -16.9834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4618  -16.9349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8639  -16.2128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6905  -16.2001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1116  -16.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7094  -17.6341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8837  -17.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5544  -18.6287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5561  -19.4537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9365  -16.9013    0.0000 F   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:

   

   ALA1097872

   5-(4-fluorophenyl)-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: 268.29

Molecular Weight (Monoisotopic): 268.1012

AlogP: 3.89

#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: 13.93

CX Basic pKa: 2.60

CX LogP: 3.86

CX LogD: 3.86

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.58

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