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

ID: ALA5289197

Max Phase: Preclinical

Molecular Formula: C12H13N3O

Molecular Weight: 215.26

Names and Identifiers

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

Standard InChI:  InChI=1S/C12H13N3O/c1-13-12(16)11-8-10(14-15-11)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,13,16)(H,14,15)

Standard InChI Key:  LHVLGXFJIHPBBE-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -3.0982    0.3980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0982   -0.4269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3849   -0.8332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778   -0.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6778    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3866    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661    0.8092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2546    0.3984    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4956    0.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0452    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6346   -0.5891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1687   -0.4183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8664    0.1221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770    0.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2770   -0.5890    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0982   -0.5890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  1  2  0
  5  7  1  0
  7  8  1  0
  9  8  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12  8  2  0
 10 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5289197

   ---

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: 215.26

Molecular Weight (Monoisotopic): 215.1059

AlogP: 1.36

#Rotatable Bonds: 3

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.45

CX Basic pKa: 2.17

CX LogP: 1.24

CX LogD: 1.24

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.81

Np Likeness Score: -1.23

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