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

ID: ALA3416391

PubChem CID: 118734048

Max Phase: Preclinical

Molecular Formula: C30H22BrN5O2

Molecular Weight: 564.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(-c2nn(-c3ccc(Br)cc3)cc2C2CC(c3ccccc3)=NN2c2ccccc2)cc1

Standard InChI:  InChI=1S/C30H22BrN5O2/c31-23-13-17-24(18-14-23)34-20-27(30(33-34)22-11-15-26(16-12-22)36(37)38)29-19-28(21-7-3-1-4-8-21)32-35(29)25-9-5-2-6-10-25/h1-18,20,29H,19H2

Standard InChI Key:  BFCNZZJVMUPHNM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    1.1553   -3.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296    3.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3397   -1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9886   -5.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8397   -1.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544    4.0114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9445    1.9884    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0331   -0.4449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    3.4511    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1890   -2.9886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6273   -2.5629    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1560   -2.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5871    1.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4356    1.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511    0.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8704    5.4907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7334   -4.9695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.2994   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  CHG  2  36   1  38  -1
M  END

Alternative Forms

1. Parent:

   

   ALA3416391

   ---

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: 564.44

Molecular Weight (Monoisotopic): 563.0957

AlogP: 7.57

#Rotatable Bonds: 6

Polar Surface Area: 76.56

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 4.03

CX LogP: 8.24

CX LogD: 8.24

Aromatic Rings: 5

Heavy Atoms: 38

QED Weighted: 0.16

Np Likeness Score: -1.56

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