3,4-Dibenzoyl-1,5-diphenyl-1H-pyrazole

ID: ALA2260913

PubChem CID: 12321120

Max Phase: Preclinical

Molecular Formula: C29H20N2O2

Molecular Weight: 428.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccccc1)c1nn(-c2ccccc2)c(-c2ccccc2)c1C(=O)c1ccccc1

Standard InChI:  InChI=1S/C29H20N2O2/c32-28(22-15-7-2-8-16-22)25-26(29(33)23-17-9-3-10-18-23)30-31(24-19-11-4-12-20-24)27(25)21-13-5-1-6-14-21/h1-20H

Standard InChI Key:  NYQGRRYTJIZSCD-UHFFFAOYSA-N

Molfile:  

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M  END

Alternative Forms

1. Parent:

   

   ALA2260913

   3,4-Dibenzoyl-1,5-diphenyl-1h-pyrazole

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: 428.49

Molecular Weight (Monoisotopic): 428.1525

AlogP: 6.00

#Rotatable Bonds: 6

Polar Surface Area: 51.96

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 6.93

CX LogD: 6.93

Aromatic Rings: 5

Heavy Atoms: 33

QED Weighted: 0.31

Np Likeness Score: -0.61

References

1. Bildirici I, Sener A, Tozlu I.  (2007)  Further derivatives of 4-benzoyl-1,5-diphenyl-1H-pyrazole-3-carboxylic acid and their antibacterial activities,  16  (7): [10.1007/s00044-007-9082-z]

Source

Source(1):

• Scientific Literature