(3-benzyl-1H-pyrazol-5-yl)(pyrrolidin-1-yl)methanone

ID: ALA5277019

Max Phase: Preclinical

Molecular Formula: C15H17N3O

Molecular Weight: 255.32

Names and Identifiers

Canonical SMILES:  O=C(c1cc(Cc2ccccc2)n[nH]1)N1CCCC1

Standard InChI:  InChI=1S/C15H17N3O/c19-15(18-8-4-5-9-18)14-11-13(16-17-14)10-12-6-2-1-3-7-12/h1-3,6-7,11H,4-5,8-10H2,(H,16,17)

Standard InChI Key:  JODTUSUSZHRYIS-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
    2.2044   -0.0619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7919    0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2044    1.3670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9668    0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5543   -0.0620    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2528    0.1095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3390    0.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4147    1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0540    1.3429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    0.9301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7689    0.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4793   -0.3073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    0.1009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1960    0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4811    1.3422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0245   -0.1481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960   -0.9547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -1.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8690   -0.8152    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
 16  1  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19  1  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5277019

   ---

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: 255.32

Molecular Weight (Monoisotopic): 255.1372

AlogP: 2.24

#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: 2.15

CX LogP: 1.87

CX LogD: 1.87

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.91

Np Likeness Score: -1.43

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