N-(2-ethylthiophen-3-yl)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxamide

ID: ALA2272347

PubChem CID: 76308865

Max Phase: Preclinical

Molecular Formula: C12H12F3N3OS

Molecular Weight: 303.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1sccc1NC(=O)c1cn(C)nc1C(F)(F)F

Standard InChI:  InChI=1S/C12H12F3N3OS/c1-3-9-8(4-5-20-9)16-11(19)7-6-18(2)17-10(7)12(13,14)15/h4-6H,3H2,1-2H3,(H,16,19)

Standard InChI Key:  WVHRKPXAXPXXOW-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 20 21  0  0  0  0  0  0  0  0999 V2000
   35.4655  -16.6783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0568  -17.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.2396  -17.3876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7279  -18.0252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.8308  -16.6800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   32.9119  -17.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.6229  -18.7526    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.2606  -19.2638    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   33.9436  -18.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4627  -17.3056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8293  -16.5752    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   31.6469  -17.3533    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   32.0479  -16.5956    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   33.2219  -20.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2124  -16.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1400  -15.5442    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   35.3434  -15.3616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.9237  -16.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9139  -16.7774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9017  -17.5945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  4  2  0
  6 10  1  0
 10 11  1  0
 10 12  1  0
 10 13  1  0
  8 14  1  0
  1 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 18  1  1  0
 15 19  1  0
 19 20  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272347

   N-(2-ethylthiophen-3-yl)-1-methyl-3-(trifluoromethyl)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: 303.31

Molecular Weight (Monoisotopic): 303.0653

AlogP: 3.32

#Rotatable Bonds: 3

Polar Surface Area: 46.92

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.36

CX Basic pKa: ┄

CX LogP: 3.63

CX LogD: 3.63

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.95

Np Likeness Score: -2.40

References

1. Yoshikawa Y, Katsuta H, Kishi J, Yanase Y.  (2011)  Structure-activity relationship of carboxin-related carboxamides as fungicide,  36  (3): [10.1584/jpestics.G10-70]

Source

Source(1):

• Scientific Literature