4-Benzoyl-1-(4-diethylcarbamoyl-phenyl)-5-phenyl-1H-pyrazole-3-carboxylic acid diethylamide

ID: ALA2263274

PubChem CID: 76319521

Max Phase: Preclinical

Molecular Formula: C32H34N4O3

Molecular Weight: 522.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(=O)c1ccc(-n2nc(C(=O)N(CC)CC)c(C(=O)c3ccccc3)c2-c2ccccc2)cc1

Standard InChI:  InChI=1S/C32H34N4O3/c1-5-34(6-2)31(38)25-19-21-26(22-20-25)36-29(23-15-11-9-12-16-23)27(30(37)24-17-13-10-14-18-24)28(33-36)32(39)35(7-3)8-4/h9-22H,5-8H2,1-4H3

Standard InChI Key:  NVGOQUDLZQOQEB-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2263274

   4-benzoyl-1-[4-(diethylcarbamoyl)phenyl]-N,N-diethyl-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: 522.65

Molecular Weight (Monoisotopic): 522.2631

AlogP: 5.73

#Rotatable Bonds: 10

Polar Surface Area: 75.51

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.49

CX LogD: 5.49

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.25

Np Likeness Score: -1.01

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