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

ID: ALA3099512

PubChem CID: 72947071

Max Phase: Preclinical

Molecular Formula: C25H20N4O2

Molecular Weight: 408.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2nn(-c3ccccc3)c(C)c2-c2nnc(-c3ccccc3)o2)cc1

Standard InChI:  InChI=1S/C25H20N4O2/c1-17-22(25-27-26-24(31-25)19-9-5-3-6-10-19)23(18-13-15-21(30-2)16-14-18)28-29(17)20-11-7-4-8-12-20/h3-16H,1-2H3

Standard InChI Key:  CIPUIRAYBBDUGC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    9.4692   -7.9591    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3099512

   2-[3-(4-Methoxyphenyl)-5-methyl-1-phenylpyrazol-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: 408.46

Molecular Weight (Monoisotopic): 408.1586

AlogP: 5.57

#Rotatable Bonds: 5

Polar Surface Area: 65.97

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 1.36

CX LogP: 5.17

CX LogD: 5.17

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.38

Np Likeness Score: -1.15

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