2,2-difluoro-1-(1-(pentan-2-yl)-1H-pyrazol-4-yl)ethan-1-one

ID: ALA3623557

Chembl Id: CHEMBL3623557

PubChem CID: 122192582

Max Phase: Preclinical

Molecular Formula: C10H14F2N2O

Molecular Weight: 216.23

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C10H14F2N2O/c1-3-4-7(2)14-6-8(5-13-14)9(15)10(11)12/h5-7,10H,3-4H2,1-2H3

Standard InChI Key:  QYQDDTYKNXOHKG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3623557

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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: 216.23

Molecular Weight (Monoisotopic): 216.1074

AlogP: 2.69

#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: 1.14

CX LogP: 2.11

CX LogD: 2.11

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.71

Np Likeness Score: -1.27

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