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

ID: ALA2272351

PubChem CID: 18925421

Max Phase: Preclinical

Molecular Formula: C13H14F3N3OS

Molecular Weight: 317.34

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H14F3N3OS/c1-7(2)10-9(4-5-21-10)17-12(20)8-6-19(3)18-11(8)13(14,15)16/h4-7H,1-3H3,(H,17,20)

Standard InChI Key:  BLVAZCXATBGKAI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   11.7009  -16.6164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2922  -17.3255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4750  -17.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9634  -17.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0663  -16.6180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1474  -17.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8583  -18.6907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4960  -19.2018    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1790  -18.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6981  -17.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0647  -16.5133    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.8823  -17.2914    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2833  -16.5337    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4574  -20.0181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4478  -16.2963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3754  -15.4823    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.5788  -15.2997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1591  -16.0008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1494  -16.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1371  -17.5326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8631  -16.3175    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
 19 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272351

   N-(2-isopropyl-3-thienyl)-3-trifluoromethyl-1-methylpyrazole-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: 317.34

Molecular Weight (Monoisotopic): 317.0810

AlogP: 3.88

#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: 13.34

CX Basic pKa: ┄

CX LogP: 3.91

CX LogD: 3.91

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.93

Np Likeness Score: -2.06

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