3-benzyl-N-methoxy-N-methyl-1H-pyrazole-5-carboxamide

ID: ALA5286490

Max Phase: Preclinical

Molecular Formula: C13H15N3O2

Molecular Weight: 245.28

Names and Identifiers

Canonical SMILES:  CON(C)C(=O)c1cc(Cc2ccccc2)n[nH]1

Standard InChI:  InChI=1S/C13H15N3O2/c1-16(18-2)13(17)12-9-11(14-15-12)8-10-6-4-3-5-7-10/h3-7,9H,8H2,1-2H3,(H,14,15)

Standard InChI Key:  CCJSTHZTTKEUMI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    3.1126    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    0.7144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -0.0001    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695    0.1715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    1.3277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706    1.4048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    0.9921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6856    0.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    0.9916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3977    1.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8752   -0.7144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  3  4  2  0
  5  3  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  9  5  2  0
  9  8  1  0
 10  8  1  0
 11 10  1  0
 12 11  2  0
 13 12  1  0
 14 13  2  0
 15 14  1  0
 11 16  1  0
 16 15  2  0
  2 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286490

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 245.28

Molecular Weight (Monoisotopic): 245.1164

AlogP: 1.63

#Rotatable Bonds: 4

Polar Surface Area: 58.22

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.15

CX Basic pKa: 2.00

CX LogP: 1.61

CX LogD: 1.61

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -1.35

References

1. Jo M, Koizumi K, Suzuki M, Kanayama D, Watanabe Y, Gouda H, Mori H, Mizuguchi M, Obita T, Nabeshima Y, Toyooka N, Okada T..  (2023)  Design, synthesis, structure-activity relationship studies, and evaluation of novel GLS1 inhibitors.,  87  [PMID:37011768] [10.1016/j.bmcl.2023.129266]

Source

Source(1):

• Scientific Literature