ID: ALA2272820

Max Phase: Preclinical

Molecular Formula: C14H11Cl2F3N2O

Molecular Weight: 351.15

Molecule Type: Small molecule

Representations

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

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

Properties

Molecular Weight: 351.15

Molecular Weight (Monoisotopic): 350.0201

AlogP: 4.80

#Rotatable Bonds: 3

Polar Surface Area: 27.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.75

CX LogP: 5.22

CX LogD: 5.22

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np 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

Source(1):

• Scientific Literature