3-benzyl-N-(2-hydroxyethyl)-1H-pyrazole-5-carboxamide

ID: ALA5274163

Max Phase: Preclinical

Molecular Formula: C13H15N3O2

Molecular Weight: 245.28

Names and Identifiers

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

Standard InChI:  InChI=1S/C13H15N3O2/c17-7-6-14-13(18)12-9-11(15-16-12)8-10-4-2-1-3-5-10/h1-5,9,17H,6-8H2,(H,14,18)(H,15,16)

Standard InChI Key:  HUHBGNOJJXVWCJ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 18 19  0  0  0  0  0  0  0  0999 V2000
    2.4937   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687   -0.3572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2563    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6687    1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4313    0.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0188   -0.3573    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7882   -0.1857    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8744    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1207    0.9703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5893    1.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042    0.6347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3042   -0.1906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0144   -0.6026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311   -0.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7311    0.6343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0163    1.0467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7311   -1.0716    0.0000 O   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
  1 17  1  0
 17 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5274163

   ---

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: 0.72

#Rotatable Bonds: 5

Polar Surface Area: 78.01

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.44

CX Basic pKa: 2.17

CX LogP: 0.55

CX LogD: 0.55

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.73

Np Likeness Score: -1.09

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