4-Benzoyl-1-(4-ethylcarbamoyl-phenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid ethylamide

ID: ALA2263273

PubChem CID: 76319520

Max Phase: Preclinical

Molecular Formula: C28H26N4O3

Molecular Weight: 466.54

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCNC(=O)c1ccc(-n2nc(C(=O)NCC)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C28H26N4O3/c1-3-29-27(34)21-15-17-22(18-16-21)32-25(19-11-7-5-8-12-19)23(24(31-32)28(35)30-4-2)26(33)20-13-9-6-10-14-20/h5-18H,3-4H2,1-2H3,(H,29,34)(H,30,35)

Standard InChI Key:  IDIULWCRYVQAEN-UHFFFAOYSA-N

Molfile:  

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  1 15  1  0
 24 25  1  0
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 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
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 24 31  2  0
  4 24  1  0
  8 32  1  0
 32 33  1  0
 23 34  1  0
 34 35  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2263273

   4-benzoyl-N-ethyl-1-[4-(ethylcarbamoyl)phenyl]-5-phenylpyrazole-3-carboxamide

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: 466.54

Molecular Weight (Monoisotopic): 466.2005

AlogP: 4.27

#Rotatable Bonds: 8

Polar Surface Area: 93.09

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.69

CX Basic pKa: ┄

CX LogP: 4.33

CX LogD: 4.33

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.99

References

1. Bildirici I, Sener A, Atalan E, Battal A, Genc H.  (2009)  Synthesis and antibacterial activity of 4-benzoyl-1-(4-carboxy-phenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid and derivatives,  18  (5): [10.1007/s00044-008-9130-3]

Source

Source(1):

• Scientific Literature