rac-5-(2-methyl-2-phenylhydrazinyl)pyrrolidin-2-one

ID: ALA4636987

PubChem CID: 156011141

Max Phase: Preclinical

Molecular Formula: C11H15N3O

Molecular Weight: 205.26

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(NC1CCC(=O)N1)c1ccccc1

Standard InChI:  InChI=1S/C11H15N3O/c1-14(9-5-3-2-4-6-9)13-10-7-8-11(15)12-10/h2-6,10,13H,7-8H2,1H3,(H,12,15)

Standard InChI Key:  XELLLUZCMBCAPA-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 15 16  0  0  0  0  0  0  0  0999 V2000
   32.7201   -1.4458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.8952   -1.4416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6363   -2.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.3013   -2.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.9711   -2.2317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.8503   -2.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   33.7544   -2.4906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.3702   -1.9417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.1535   -2.2005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2028   -1.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.3187   -3.0094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1012   -3.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.7180   -2.7191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5471   -1.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7648   -1.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  1  1  0
  3  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15  9  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4636987

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 205.26

Molecular Weight (Monoisotopic): 205.1215

AlogP: 0.86

#Rotatable Bonds: 3

Polar Surface Area: 44.37

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.95

CX Basic pKa: 4.93

CX LogP: 0.98

CX LogD: 0.98

Aromatic Rings: 1

Heavy Atoms: 15

QED Weighted: 0.72

Np Likeness Score: -0.30

References

1. Dascalu AE, Ghinet A, Lipka E, Furman C, Rigo B, Fayeulle A, Billamboz M..  (2020)  Design, synthesis and evaluation of hydrazine and acyl hydrazone derivatives of 5-pyrrolidin-2-one as antifungal agents.,  30  (13): [PMID:32386979] [10.1016/j.bmcl.2020.127220]

Source

Source(1):

• Scientific Literature