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

ID: ALA3099511

PubChem CID: 72947070

Max Phase: Preclinical

Molecular Formula: C24H17ClN4O

Molecular Weight: 412.88

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(-c2nnc(-c3ccccc3)o2)c(-c2ccc(Cl)cc2)nn1-c1ccccc1

Standard InChI:  InChI=1S/C24H17ClN4O/c1-16-21(24-27-26-23(30-24)18-8-4-2-5-9-18)22(17-12-14-19(25)15-13-17)28-29(16)20-10-6-3-7-11-20/h2-15H,1H3

Standard InChI Key:  CNHXMARDKAFPKZ-UHFFFAOYSA-N

Molfile:  

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    3.9859   -9.6513    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868   -9.4101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6912   -9.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4691   -9.7137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6436   -8.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0343   -8.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2587   -8.6146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -8.4296    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA3099511

   2-[3-(4-Chlorophenyl)-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: 412.88

Molecular Weight (Monoisotopic): 412.1091

AlogP: 6.22

#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: 5.93

CX LogD: 5.93

Aromatic Rings: 5

Heavy Atoms: 30

QED Weighted: 0.35

Np Likeness Score: -1.37

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