2-fluoro-1-(1-(pentan-3-yl)-1H-pyrazol-4-yl)ethan-1-one

ID: ALA3623565

Chembl Id: CHEMBL3623565

PubChem CID: 122192589

Max Phase: Preclinical

Molecular Formula: C10H15FN2O

Molecular Weight: 198.24

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)n1cc(C(=O)CF)cn1

Standard InChI:  InChI=1S/C10H15FN2O/c1-3-9(4-2)13-7-8(6-12-13)10(14)5-11/h6-7,9H,3-5H2,1-2H3

Standard InChI Key:  NWHBKNONEOGQEO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623565

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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: 198.24

Molecular Weight (Monoisotopic): 198.1168

AlogP: 2.40

#Rotatable Bonds: 5

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: 1.20

CX LogP: 1.85

CX LogD: 1.85

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.68

Np Likeness Score: -1.26

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