3-(3-(trifluoromethyl)phenoxy)-1-methyl-N-(prop-2-ynyl)-1H-pyrazole-4-carboxamide

ID: ALA2269780

Chembl Id: CHEMBL2269780

PubChem CID: 76308700

Max Phase: Preclinical

Molecular Formula: C15H12F3N3O2

Molecular Weight: 323.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C#CCNC(=O)c1cn(C)nc1Oc1cccc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C15H12F3N3O2/c1-3-7-19-13(22)12-9-21(2)20-14(12)23-11-6-4-5-10(8-11)15(16,17)18/h1,4-6,8-9H,7H2,2H3,(H,19,22)

Standard InChI Key:  DPJADPXKQDSQGP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269780

   1-methyl-N-prop-2-ynyl-3-[3-(trifluoromethyl)phenoxy]pyrazole-4-carboxamide

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: 323.27

Molecular Weight (Monoisotopic): 323.0882

AlogP: 2.59

#Rotatable Bonds: 4

Polar Surface Area: 56.15

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.93

CX Basic pKa:

CX LogP: 2.68

CX LogD: 2.68

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.88

Np Likeness Score: -2.23

References

1. Ohno R, Watanabe A, Nagaoka M, Ueda T, Sakurai H, Hori M, Hirai K.  (2004)  Synthesis and Herbicidal Activity of New 1-Alkyl-3-aryloxypyrazole-4-carboxamide Derivatives,  29  (2): [10.1584/jpestics.29.96]

Source

Source(1):

• Scientific Literature