1-[4-benzoyl-1-(4-chlorophenyl)-1H-pyrazol-3-yl]-ethanone

ID: ALA1087045

PubChem CID: 902112

Max Phase: Preclinical

Molecular Formula: C18H13ClN2O2

Molecular Weight: 324.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)c1nn(-c2ccc(Cl)cc2)cc1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C18H13ClN2O2/c1-12(22)17-16(18(23)13-5-3-2-4-6-13)11-21(20-17)15-9-7-14(19)8-10-15/h2-11H,1H3

Standard InChI Key:  ZJTNXABIWQSUNT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 25  0  0  0  0  0  0  0  0999 V2000
   11.9826  -14.0901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6650  -13.6159    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4228  -12.8228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5936  -12.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3223  -13.5910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1801  -12.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5918  -11.3786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3549  -12.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9461  -11.3805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1216  -11.3812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7092  -12.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1270  -12.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9500  -12.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9662  -14.9152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2440  -15.3086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2272  -16.1329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9340  -16.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6592  -16.1578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6724  -15.3348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1136  -12.3745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8485  -12.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0708  -11.5504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9186  -17.3854    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  3  2  0
 11 12  1  0
  4  6  1  0
 12 13  2  0
 13  8  1  0
  1 14  1  0
  6  7  2  0
 14 15  2  0
  1  2  1  0
 15 16  1  0
  6  8  1  0
 16 17  2  0
  3  4  1  0
 17 18  1  0
  8  9  2  0
 18 19  2  0
 19 14  1  0
  4  5  2  0
  3 20  1  0
  9 10  1  0
 20 21  1  0
  5  1  1  0
 20 22  2  0
 10 11  2  0
 17 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1087045

   1-[4-benzoyl-1-(4-chlorophenyl)-1H-pyrazol-3-yl]ethanone

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: 324.77

Molecular Weight (Monoisotopic): 324.0666

AlogP: 3.96

#Rotatable Bonds: 4

Polar Surface Area: 51.96

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.07

CX LogD: 4.07

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.68

Np Likeness Score: -1.42

References

1. Riyadh SM, Farghaly TA, Abdallah MA, Abdalla MM, Abd El-Aziz MR..  (2010)  New pyrazoles incorporating pyrazolylpyrazole moiety: synthesis, anti-HCV and antitumor activity.,  45  (3): [PMID:20022411] [10.1016/j.ejmech.2009.11.050]

2. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays