2-fluoro-1-(1-isobutyl-1H-pyrazol-4-yl)ethan-1-one

ID: ALA3623567

Chembl Id: CHEMBL3623567

PubChem CID: 122192591

Max Phase: Preclinical

Molecular Formula: C9H13FN2O

Molecular Weight: 184.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)Cn1cc(C(=O)CF)cn1

Standard InChI:  InChI=1S/C9H13FN2O/c1-7(2)5-12-6-8(4-11-12)9(13)3-10/h4,6-7H,3,5H2,1-2H3

Standard InChI Key:  ICORYXMUVRLABT-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623567

   ---

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: 184.21

Molecular Weight (Monoisotopic): 184.1012

AlogP: 1.69

#Rotatable Bonds: 4

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: 1.24

CX LogP: 1.28

CX LogD: 1.28

Aromatic Rings: 1

Heavy Atoms: 13

QED Weighted: 0.67

Np Likeness Score: -1.61

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