3-benzyl-N,N-dimethyl-1H-pyrazole-5-carboxamide

ID: ALA5273448

Max Phase: Preclinical

Molecular Formula: C13H15N3O

Molecular Weight: 229.28

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H15N3O/c1-16(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:  DEBUUQLSIBNPPR-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    2.2876   -0.3571    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2876    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0501    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6375   -0.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1695   -0.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2557    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4979    0.9704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9707    1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855    0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6855   -0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3959   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1126    0.6344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3978    1.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1126   -0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  2  3  2  0
  4  2  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  8  4  2  0
  8  7  1  0
  9  7  1  0
 10  9  1  0
 11 10  2  0
 12 11  1  0
 13 12  2  0
 14 13  1  0
 10 15  1  0
 15 14  2  0
  1 16  1  0
  1 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5273448

   ---

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: 229.28

Molecular Weight (Monoisotopic): 229.1215

AlogP: 1.70

#Rotatable Bonds: 3

Polar Surface Area: 48.99

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.42

CX Basic pKa: 2.16

CX LogP: 1.46

CX LogD: 1.46

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.87

Np Likeness Score: -1.34

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