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

ID: ALA2272345

PubChem CID: 76330681

Max Phase: Preclinical

Molecular Formula: C15H18F3N3OS

Molecular Weight: 345.39

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCC(CC)c1sccc1NC(=O)c1cn(C)nc1C(F)(F)F

Standard InChI:  InChI=1S/C15H18F3N3OS/c1-4-9(5-2)12-11(6-7-23-12)19-14(22)10-8-21(3)20-13(10)15(16,17)18/h6-9H,4-5H2,1-3H3,(H,19,22)

Standard InChI Key:  JWXXAXNNZYOCMZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 24  0  0  0  0  0  0  0  0999 V2000
   19.1423  -21.6434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7336  -22.3524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.9164  -22.3526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4047  -22.9902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5076  -21.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5887  -22.9533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2997  -23.7177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.9374  -24.2288    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6204  -23.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1395  -22.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5061  -21.5403    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.3237  -22.3184    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.7247  -21.5606    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   16.8987  -25.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8892  -21.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8168  -20.5093    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   19.0202  -20.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6005  -21.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5907  -21.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.3045  -21.3445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0060  -21.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5785  -22.5595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8647  -22.9575    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
 20 21  1  0
 19 22  1  0
 22 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272345

   1-methyl-N-(2-pentan-3-ylthiophen-3-yl)-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: 345.39

Molecular Weight (Monoisotopic): 345.1123

AlogP: 4.66

#Rotatable Bonds: 5

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: 13.34

CX Basic pKa: ┄

CX LogP: 4.80

CX LogD: 4.80

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.86

Np Likeness Score: -1.85

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