1,3-dimethyl-N-(2-(4-methylpentan-2-yl)thiophen-3-yl)-1H-pyrazole-4-carboxamide

ID: ALA2272333

PubChem CID: 58825321

Max Phase: Preclinical

Molecular Formula: C16H23N3OS

Molecular Weight: 305.45

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1nn(C)cc1C(=O)Nc1ccsc1C(C)CC(C)C

Standard InChI:  InChI=1S/C16H23N3OS/c1-10(2)8-11(3)15-14(6-7-21-15)17-16(20)13-9-19(5)18-12(13)4/h6-7,9-11H,8H2,1-5H3,(H,17,20)

Standard InChI Key:  CXCKYRDBLSJMOC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 22  0  0  0  0  0  0  0  0999 V2000
   32.6920   -1.8987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.2833   -2.6078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.4661   -2.6080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.9544   -3.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.0573   -1.9003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.1384   -3.2086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.8494   -3.9730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   30.4871   -4.4841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   31.1701   -4.0356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.6892   -2.5260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.4484   -5.3004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4389   -1.5786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.3665   -0.7646    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   32.5699   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1502   -1.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1404   -1.9978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8542   -1.5998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5557   -2.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.1282   -2.8149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.2694   -1.6210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.5434   -2.8361    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
  8 11  1  0
  1 12  2  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15  1  1  0
 12 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
 18 20  1  0
 18 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272333

   1,3-dimethyl-N-[2-(4-methylpentan-2-yl)thiophen-3-yl]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: 305.45

Molecular Weight (Monoisotopic): 305.1562

AlogP: 4.19

#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: ┄

CX Basic pKa: 2.16

CX LogP: 3.96

CX LogD: 3.96

Aromatic Rings: 2

Heavy Atoms: 21

QED Weighted: 0.90

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