1-(1-cyclopentyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethanone

ID: ALA3623552

Chembl Id: CHEMBL3623552

Cas Number: 1340509-39-8

PubChem CID: 63755329

Max Phase: Preclinical

Molecular Formula: C10H11F3N2O

Molecular Weight: 232.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1cnn(C2CCCC2)c1)C(F)(F)F

Standard InChI:  InChI=1S/C10H11F3N2O/c11-10(12,13)9(16)7-5-14-15(6-7)8-3-1-2-4-8/h5-6,8H,1-4H2

Standard InChI Key:  VSAZMHWIUAZWGB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623552

   1-(1-cyclopentyl-1H-pyrazol-4-yl)-2,2,2-trifluoroethan-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: 232.21

Molecular Weight (Monoisotopic): 232.0823

AlogP: 2.74

#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: 1.06

CX LogP: 2.45

CX LogD: 2.45

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.73

Np Likeness Score: -1.19

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