1-(3-phenyl-5-(1-phenyl-3-p-tolyl-1H-pyrazol-4-yl)-4,5-dihydro-1H-pyrazol-1-yl)propan-1-one

ID: ALA4587380

PubChem CID: 155566372

Max Phase: Preclinical

Molecular Formula: C28H26N4O

Molecular Weight: 434.54

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccccc2)nc1-c1ccc(C)cc1

Standard InChI:  InChI=1S/C28H26N4O/c1-3-27(33)32-26(18-25(29-32)21-10-6-4-7-11-21)24-19-31(23-12-8-5-9-13-23)30-28(24)22-16-14-20(2)15-17-22/h4-17,19,26H,3,18H2,1-2H3

Standard InChI Key:  KGLIVBRXGXNYCS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   24.8734  -22.3857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.2822  -21.6738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8729  -20.9602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.5971  -22.3393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3822  -22.0858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   27.3824  -21.2605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.5974  -21.0026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.8233  -19.5522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.3408  -18.8838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.5558  -19.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   29.3814  -23.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4653  -22.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8010  -22.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8875  -18.6547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6485  -19.5507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0645  -20.2650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0619  -18.8347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8870  -18.8331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8120  -21.6781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.9757  -17.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.3082  -17.3499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   24.1377  -18.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
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  6 28  1  0
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 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4587380

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 434.54

Molecular Weight (Monoisotopic): 434.2107

AlogP: 5.94

#Rotatable Bonds: 5

Polar Surface Area: 50.49

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.78

CX LogP: 6.23

CX LogD: 6.23

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.39

Np Likeness Score: -1.52

References

1. Bekhit AA, El-Agroudy E, Helmy A, Ibrahim TM, Shavandi A, Bekhit AEA..  (2018)  Leishmania treatment and prevention: Natural and synthesized drugs.,  160  [PMID:30342363] [10.1016/j.ejmech.2018.10.022]

2. Nehra B, Rulhania S, Jaswal S, Kumar B, Singh G, Monga V..  (2020)  Recent advancements in the development of bioactive pyrazoline derivatives.,  205  [PMID:32795767] [10.1016/j.ejmech.2020.112666]

Source

Source(1):

• Scientific Literature