5-Amino-4-cyano-1-(2,6-dichloro-4-trifluoromethylphenyl)pyrazole

ID: ALA2272821

Cas Number: 86398-96-1

PubChem CID: 119322

Max Phase: Preclinical

Molecular Formula: C11H5Cl2F3N4

Molecular Weight: 321.09

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  N#Cc1cnn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c1N

Standard InChI:  InChI=1S/C11H5Cl2F3N4/c12-7-1-6(11(14,15)16)2-8(13)9(7)20-10(18)5(3-17)4-19-20/h1-2,4H,18H2

Standard InChI Key:  YJHMXFBILMSTSZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   34.5820   -8.9451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3974   -8.9463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8043   -8.2418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3969   -7.5357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5784   -7.5385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1752   -8.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1671   -6.8323    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   36.6215   -8.2420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3578   -8.2486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8763   -7.5879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0990   -7.8429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1027   -8.6612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8824   -8.9092    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.1272   -6.8102    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4361   -7.3650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7747   -6.8909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.1736   -9.6529    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   37.0299   -8.9498    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.0303   -7.5344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   37.4381   -8.2379    0.0000 F   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
  5  7  1  0
  3  8  1  0
 10 11  2  0
  9 10  1  0
 11 12  1  0
 12 13  2  0
 13  9  1  0
  6  9  1  0
 10 14  1  0
 11 15  1  0
 15 16  3  0
  1 17  1  0
  8 18  1  0
  8 19  1  0
  8 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272821

   5-Amino-1-(2,6-dichloro-4-(trifluoromethyl)phenyl)-1H-pyrazole-4-carbonitrile

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: 321.09

Molecular Weight (Monoisotopic): 319.9843

AlogP: 3.65

#Rotatable Bonds: 1

Polar Surface Area: 67.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.93

CX LogP: 3.26

CX LogD: 3.26

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.87

Np Likeness Score: -2.05

References

1. KOHNO H, OGINO C, IIDA T, TAKASUKA S, SATO Y, NICOLAUS B, BOGER P, WAKABAYASHI K.  (1995)  Peroxidizing Phytotoxic Activity of Pyrazoles,  20  (2): [10.1584/jpestics.20.137]

Source

Source(1):

• Scientific Literature