1-(4-Bromophenyl)-3-(4-methylphenyl)-4-(1,3-diphenyl-4,5-dihydro-1H-pyrazol-5-yl)pyrazole

ID: ALA3416390

PubChem CID: 118734047

Max Phase: Preclinical

Molecular Formula: C31H25BrN4

Molecular Weight: 533.47

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-c2nn(-c3ccc(Br)cc3)cc2C2CC(c3ccccc3)=NN2c2ccccc2)cc1

Standard InChI:  InChI=1S/C31H25BrN4/c1-22-12-14-24(15-13-22)31-28(21-35(34-31)26-18-16-25(32)17-19-26)30-20-29(23-8-4-2-5-9-23)33-36(30)27-10-6-3-7-11-27/h2-19,21,30H,20H2,1H3

Standard InChI Key:  LQKUQKQNPITIRF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    5.2383   -7.0310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -5.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8092   -4.6676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2871   -4.8423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9531   -1.9978    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5987   -1.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6743   -6.2582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6253   -5.1933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1738   -5.5715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2244   -7.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8289   -8.0857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2805   -7.7074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3856   -7.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9112   -6.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1367   -8.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5344   -8.9888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7048   -8.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4777   -6.5680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0800   -6.0234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8229   -8.4864    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
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  6  7  1  0
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  8 11  1  0
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 19 20  1  0
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  6 17  1  0
  4 10  1  0
 23 24  1  0
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  3 23  1  0
 30 31  1  0
 31 32  2  0
 32 33  1  0
 33 34  2  0
 34 35  1  0
 30 35  2  0
 33 36  1  0
  1 30  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3416390

   ---

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: 533.47

Molecular Weight (Monoisotopic): 532.1263

AlogP: 7.97

#Rotatable Bonds: 5

Polar Surface Area: 33.42

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.42

CX LogP: 8.82

CX LogD: 8.82

Aromatic Rings: 5

Heavy Atoms: 36

QED Weighted: 0.23

Np Likeness Score: -1.44

References

1. Bekhit AA, Hassan AM, Abd El Razik HA, El-Miligy MM, El-Agroudy EJ, Bekhit Ael-D..  (2015)  New heterocyclic hybrids of pyrazole and its bioisosteres: design, synthesis and biological evaluation as dual acting antimalarial-antileishmanial agents.,  94  [PMID:25768697] [10.1016/j.ejmech.2015.02.038]

Source

Source(1):

• Scientific Literature