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

ID: ALA2287761

PubChem CID: 76334655

Max Phase: Preclinical

Molecular Formula: C19H15F3N2O

Molecular Weight: 344.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(Oc2nnc(C)cc2-c2cccc(C(F)(F)F)c2)c1

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

Standard InChI Key:  MOORGNJVLOONSG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 25 27  0  0  0  0  0  0  0  0999 V2000
   17.6384   -1.7582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6372   -2.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3453   -2.9867    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0549   -2.5772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0521   -1.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.3435   -1.3493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9306   -1.3497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3469   -3.8017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6375   -4.2095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.6370   -5.0259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3451   -5.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0553   -5.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0523   -4.2076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7643   -5.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7670   -6.2462    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4707   -5.0181    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   20.4669   -5.8359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   19.7633   -2.9847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.4703   -2.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1754   -2.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8819   -2.5739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8811   -1.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.1678   -1.3485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4641   -1.7599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5901   -2.9817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  1  7  1  0
  8  9  2  0
  9 10  1  0
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  3  8  1  0
 12 14  1  0
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  4 18  1  0
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 21 25  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2287761

   6-Methyl-3-(3-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: -1.28

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