3-(3-(2,6-dichloro-4-(3,3-dichloroallyloxy)phenoxy)propoxy)-1-methyl-5-o-tolyl-1H-pyrazole

ID: ALA2288633

PubChem CID: 76320247

Max Phase: Preclinical

Molecular Formula: C23H22Cl4N2O3

Molecular Weight: 516.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1-c1cc(OCCCOc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)nn1C

Standard InChI:  InChI=1S/C23H22Cl4N2O3/c1-15-6-3-4-7-17(15)20-14-22(28-29(20)2)31-9-5-10-32-23-18(24)12-16(13-19(23)25)30-11-8-21(26)27/h3-4,6-8,12-14H,5,9-11H2,1-2H3

Standard InChI Key:  FNHPQFFXNMFXTF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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    2.1830  -24.7995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1872  -23.9823    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.7533  -26.4196    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5852  -26.4472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2963  -26.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0005  -26.4593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7117  -26.0567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159  -26.4713    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7187  -25.2395    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -4.0099  -26.8793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7231  -23.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 28  2  0
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 28 30  1  0
  8 31  1  0
  5 32  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2288633

   3-[3-[2,6-Dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]propoxy]-1-methyl-5-(2-methylphenyl)pyrazole

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: 516.25

Molecular Weight (Monoisotopic): 514.0385

AlogP: 7.25

#Rotatable Bonds: 10

Polar Surface Area: 45.51

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 1.05

CX LogP: 7.16

CX LogD: 7.16

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.27

Np Likeness Score: -0.67

References

1. Li M, Liu CL, Zhang J, Wu Q, Hao SL, Song YQ..  (2013)  Design, synthesis and structure-activity relationship of novel insecticidal dichloro-allyloxy-phenol derivatives containing substituted pyrazol-3-ols.,  69  (5): [PMID:23139228] [10.1002/ps.3417]

Source

Source(1):

• Scientific Literature