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

ID: ALA5274614

Max Phase: Preclinical

Molecular Formula: C17H15N3O

Molecular Weight: 277.33

Names and Identifiers

Canonical SMILES:  O=C(Nc1ccccc1)c1cc(Cc2ccccc2)n[nH]1

Standard InChI:  InChI=1S/C17H15N3O/c21-17(18-14-9-5-2-6-10-14)16-12-15(19-20-16)11-13-7-3-1-4-8-13/h1-10,12H,11H2,(H,18,21)(H,19,20)

Standard InChI Key:  HTHNRMBXEIWFST-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
    1.4637   -0.3556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0512    0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4637    1.0732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2262    0.3587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1863   -0.3557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9934   -0.1841    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0797    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259    0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7946    1.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095    0.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5095   -0.1891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -0.6011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366   -0.1928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9366    0.6359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2217    1.0484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2887   -0.3556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7014    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5239    0.3579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366   -0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5275   -1.0732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7030   -1.0732    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
 17 16  2  0
 18 17  1  0
 19 18  2  0
 20 19  1  0
 21 20  2  0
 16 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5274614

   ---

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: 277.33

Molecular Weight (Monoisotopic): 277.1215

AlogP: 3.25

#Rotatable Bonds: 4

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: 9.29

CX Basic pKa: 1.94

CX LogP: 3.26

CX LogD: 3.25

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.77

Np Likeness Score: -1.44

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