5-Chloro-1-(4-chloro-5-difluoromethoxy-2-fluorophenyl)-3,4-tetramethylenepyrazole

ID: ALA2272820

Cas Number: 106969-03-3

PubChem CID: 184764

Max Phase: Preclinical

Molecular Formula: C14H11Cl2F3N2O

Molecular Weight: 351.15

Molecule Type: Small molecule

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Fc1cc(Cl)c(OC(F)F)cc1-n1nc2c(c1Cl)CCCC2

Standard InChI:  InChI=1S/C14H11Cl2F3N2O/c15-8-5-9(17)11(6-12(8)22-14(18)19)21-13(16)7-3-1-2-4-10(7)20-21/h5-6,14H,1-4H2

Standard InChI Key:  UWGJTVNYZLNXLL-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 24  0  0  0  0  0  0  0  0999 V2000
    3.2151  -13.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151  -14.7383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204  -15.1428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9204  -13.5084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6257  -13.9211    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6302  -14.7393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4097  -14.9879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8871  -14.3233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4024  -13.6641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6506  -12.8855    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.7009  -14.3190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1128  -15.0261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9292  -15.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347  -14.3114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9178  -13.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1027  -13.6113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6883  -12.9070    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.1519  -14.3058    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.3414  -15.7275    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9364  -16.4373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3486  -17.1429    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1192  -16.4415    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  1  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  9 10  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 11  1  0
  8 11  1  0
 16 17  1  0
 14 18  1  0
 13 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
M  END

Associated Targets(non-human)

HEMG Protoporphyrinogen IX oxidase (24 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Protoporphyrinogen IX oxidase (122 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Scenedesmus acutus (534 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 351.15Molecular Weight (Monoisotopic): 350.0201AlogP: 4.80#Rotatable Bonds: 3
Polar Surface Area: 27.05Molecular Species: NEUTRALHBA: 3HBD:
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 1.75CX LogP: 5.22CX LogD: 5.22
Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.79Np Likeness Score: -1.89

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