2,2,2-trifluoro-1-(1-isopropyl-1H-pyrazol-4-yl)ethanone

ID: ALA3623548

Chembl Id: CHEMBL3623548

Cas Number: 1342725-36-3

PubChem CID: 63754238

Max Phase: Preclinical

Molecular Formula: C8H9F3N2O

Molecular Weight: 206.17

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)n1cc(C(=O)C(F)(F)F)cn1

Standard InChI:  InChI=1S/C8H9F3N2O/c1-5(2)13-4-6(3-12-13)7(14)8(9,10)11/h3-5H,1-2H3

Standard InChI Key:  JAVDJDQEDRNTQR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623548

   2,2,2-trifluoro-1-[1-(propan-2-yl)-1H-pyrazol-4-yl]ethan-1-one

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: 206.17

Molecular Weight (Monoisotopic): 206.0667

AlogP: 2.21

#Rotatable Bonds: 2

Polar Surface Area: 34.89

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.07

CX LogP: 1.86

CX LogD: 1.86

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.70

Np Likeness Score: -1.70

References

1. Camerino E, Wong DM, Tong F, Körber F, Gross AD, Islam R, Viayna E, Mutunga JM, Li J, Totrov MM, Bloomquist JR, Carlier PR..  (2015)  Difluoromethyl ketones: Potent inhibitors of wild type and carbamate-insensitive G119S mutant Anopheles gambiae acetylcholinesterase.,  25  (20): [PMID:26386602] [10.1016/j.bmcl.2015.09.019]

Source

Source(1):

• Scientific Literature