6-methyl-3-(p-tolyloxy)-4-(3-(trifluoromethyl)phenyl)pyridazine

ID: ALA2287762

PubChem CID: 76331070

Max Phase: Preclinical

Molecular Formula: C19H15F3N2O

Molecular Weight: 344.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(Oc2nnc(C)cc2-c2cccc(C(F)(F)F)c2)cc1

Standard InChI:  InChI=1S/C19H15F3N2O/c1-12-6-8-16(9-7-12)25-18-17(10-13(2)23-24-18)14-4-3-5-15(11-14)19(20,21)22/h3-11H,1-2H3

Standard InChI Key:  ZGNWCHPLGNVSKA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   26.1228   -2.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8308   -2.9578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5405   -2.5483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5377   -1.7257    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.8291   -1.3204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4161   -1.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   26.1231   -4.1806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   28.2499   -5.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.2526   -6.2173    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.9562   -4.9892    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.9525   -5.8070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   28.2489   -2.9558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.9559   -2.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   30.3667   -1.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6534   -1.3196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9497   -1.7310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0732   -1.3163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA2287762

   6-Methyl-3-(4-methylphenoxy)-4-[3-(trifluoromethyl)phenyl]pyridazine

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: 344.34

Molecular Weight (Monoisotopic): 344.1136

AlogP: 5.57

#Rotatable Bonds: 3

Polar Surface Area: 35.01

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 2.54

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.62

Np Likeness Score: -1.19

References

1. Xu H, Zhu YQ, Zou XM, Liu B, Wang Y, Hu FZ, Yang HZ..  (2012)  Synthesis and herbicidal activities of novel 3-(substituted benzyloxy or phenoxy)-6-methyl-4-(3-trifluoromethylphenyl)pyridazine derivatives.,  68  (2): [PMID:22076665] [10.1002/ps.2257]

Source

Source(1):

• Scientific Literature