4-Chloro-5-((5,5-dimethyl-4,5-dihydroisoxazol-3-yl)sulfonylmethyl)-3-methyl-1-(2,2,2-trifluoroethyl)-1H-pyrazole

ID: ALA2228918

Chembl Id: CHEMBL2228918

PubChem CID: 46189378

Max Phase: Preclinical

Molecular Formula: C12H15ClF3N3O3S

Molecular Weight: 373.78

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(CC(F)(F)F)c(CS(=O)(=O)C2=NOC(C)(C)C2)c1Cl

Standard InChI:  InChI=1S/C12H15ClF3N3O3S/c1-7-10(13)8(19(17-7)6-12(14,15)16)5-23(20,21)9-4-11(2,3)22-18-9/h4-6H2,1-3H3

Standard InChI Key:  LLIVKOQDMKJDHT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2228918

   4-Chloro-5-[(5,5-dimethyl-4,5-dihydroisoxazol-3-yl)sulfonylmethyl]-3-methyl-1-(2,2,2-trifluoroethyl)-1H-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: 373.78

Molecular Weight (Monoisotopic): 373.0475

AlogP: 2.83

#Rotatable Bonds: 3

Polar Surface Area: 73.55

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 1.82

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.82

Np Likeness Score: -1.27

References

1. Ma HJ, Li YH, Zhao QF, Zhang T, Xie RL, Mei XD, Ning J..  (2010)  Synthesis and herbicidal activity of novel N-(2,2,2)-trifluoroethylpyrazole derivatives.,  58  (7): [PMID:20329725] [10.1021/jf9042166]

Source

Source(1):

• Scientific Literature