3-tert-butyl-1-phenyl-1H-pyrazol-5(4H)-one

ID: ALA4241417

Cas Number: 6631-89-6

PubChem CID: 245718

Product Number: T696772, Order Now?

Max Phase: Preclinical

Molecular Formula: C13H16N2O

Molecular Weight: 216.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)C1=NN(c2ccccc2)C(=O)C1

Standard InChI:  InChI=1S/C13H16N2O/c1-13(2,3)11-9-12(16)15(14-11)10-7-5-4-6-8-10/h4-8H,9H2,1-3H3

Standard InChI Key:  NOSULZKBEJXMKJ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    8.8886  -11.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8875  -12.8091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5955  -13.2181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3052  -12.8086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3024  -11.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5937  -11.5807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0081  -11.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7559  -11.9017    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3004  -11.2924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8892  -10.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0905  -10.7592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4811  -10.2147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1163  -11.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5252  -11.9997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5247  -10.5842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9335  -11.2921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11  7  1  0
  5  7  1  0
 11 12  2  0
  9 13  1  0
 13 14  1  0
 13 15  1  0
 13 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4241417

   3-tert-Butyl-1-phenyl-2-pyrazolin-5-one

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 216.28

Molecular Weight (Monoisotopic): 216.1263

AlogP: 2.83

#Rotatable Bonds: 1

Polar Surface Area: 32.67

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.33

CX LogD: 3.33

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.71

Np Likeness Score: -0.99

References

1. Hajdú I, Kardos J, Major B, Fabó G, Lőrincz Z, Cseh S, Dormán G..  (2018)  Inhibition of the LOX enzyme family members with old and new ligands. Selectivity analysis revisited.,  28  (18): [PMID:30098867] [10.1016/j.bmcl.2018.07.001]

Source

Source(1):

• Scientific Literature