3-phenyl-1H-pyrazole-5-carbohydrazide

ID: ALA5286970

Max Phase: Preclinical

Molecular Formula: C10H10N4O

Molecular Weight: 202.22

Names and Identifiers

Canonical SMILES:  NNC(=O)c1cc(-c2ccccc2)n[nH]1

Standard InChI:  InChI=1S/C10H10N4O/c11-12-10(15)9-6-8(13-14-9)7-4-2-1-3-5-7/h1-6H,11H2,(H,12,15)(H,13,14)

Standard InChI Key:  PZNLKKRMQOCPGG-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   -2.3317   -0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3317   -1.6198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6184   -2.0262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -1.6161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9113   -0.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6202   -0.3843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1997   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5504   -0.7176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000   -0.1073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    0.6039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1139    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1000    1.3151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6894    2.0262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9212    1.3151    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3317    2.0262    0.0000 N   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
  7  5  1  0
  8  7  2  0
  9  8  1  0
 10  9  1  0
  7 11  1  0
 11 10  2  0
 10 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA5286970

   ---

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: 202.22

Molecular Weight (Monoisotopic): 202.0855

AlogP: 0.68

#Rotatable Bonds: 2

Polar Surface Area: 83.80

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.12

CX Basic pKa: 2.82

CX LogP: 0.78

CX LogD: 0.78

Aromatic Rings: 2

Heavy Atoms: 15

QED Weighted: 0.38

Np Likeness Score: -1.98

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