2-(5-methyl-1,3-diphenyl-1H-pyrazol-4-yl)-5-phenyl-1,3,4-oxadiazole

ID: ALA3099510

PubChem CID: 72946868

Max Phase: Preclinical

Molecular Formula: C24H18N4O

Molecular Weight: 378.44

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(-c2nnc(-c3ccccc3)o2)c(-c2ccccc2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C24H18N4O/c1-17-21(24-26-25-23(29-24)19-13-7-3-8-14-19)22(18-11-5-2-6-12-18)27-28(17)20-15-9-4-10-16-20/h2-16H,1H3

Standard InChI Key:  FAASHEWRVGPSGI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   23.5061   -4.5985    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1696   -4.1215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.5012   -5.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   25.2214   -2.6912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   25.4779   -1.9153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8191   -1.4316    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.1557   -1.9087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2566   -1.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8610   -2.2190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6388   -1.9710    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.8134   -1.1718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.2040   -0.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.4285   -0.8719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 13  1  0
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  1 19  1  0
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 29 24  1  0
 21 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3099510

   2-(5-Methyl-1,3-diphenylpyrazol-4-yl)-5-phenyl-1,3,4-oxadiazole

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: 378.44

Molecular Weight (Monoisotopic): 378.1481

AlogP: 5.56

#Rotatable Bonds: 4

Polar Surface Area: 56.74

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.31

CX LogP: 5.32

CX LogD: 5.32

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.41

Np Likeness Score: -1.17

References

1. Ningaiah S, Bhadraiah UK, Doddaramappa SD, Keshavamurthy S, Javarasetty C..  (2014)  Novel pyrazole integrated 1,3,4-oxadiazoles: synthesis, characterization and antimicrobial evaluation.,  24  (1): [PMID:24316123] [10.1016/j.bmcl.2013.11.029]

Source

Source(1):

• Scientific Literature