5-((3-Ethylphenoxy)methyl)-1H-pyrazol-3(2H)-one

ID: ALA2165607

PubChem CID: 56945438

Max Phase: Preclinical

Molecular Formula: C12H14N2O2

Molecular Weight: 218.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1cccc(OCc2cc(=O)[nH][nH]2)c1

Standard InChI:  InChI=1S/C12H14N2O2/c1-2-9-4-3-5-11(6-9)16-8-10-7-12(15)14-13-10/h3-7H,2,8H2,1H3,(H2,13,14,15)

Standard InChI Key:  TWIIJBHVCFCLDC-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    9.0843  -11.4284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8689  -11.1734    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8689  -10.3484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0843  -10.0935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5994  -10.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5363   -9.8635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7744  -10.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3619  -10.0465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5369  -10.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244   -9.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994   -9.3320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869  -10.0465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2994  -10.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244  -10.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8869   -8.6175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0619   -8.6175    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  2  0
  1  5  1  0
  3  6  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
  9 14  2  0
  8  9  1  0
 15 16  1  0
 11 15  1  0
  7  8  1  0
  5  7  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2165607

   5-[(3-Ethylphenoxy)methyl]-1,2-dihydropyrazol-3-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: 218.26

Molecular Weight (Monoisotopic): 218.1055

AlogP: 1.84

#Rotatable Bonds: 4

Polar Surface Area: 57.88

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.56

CX Basic pKa: ┄

CX LogP: 1.64

CX LogD: 1.43

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: -0.90

References

1. Chen T, Benmohamed R, Kim J, Smith K, Amante D, Morimoto RI, Kirsch DR, Ferrante RJ, Silverman RB..  (2012)  ADME-guided design and synthesis of aryloxanyl pyrazolone derivatives to block mutant superoxide dismutase 1 (SOD1) cytotoxicity and protein aggregation: potential application for the treatment of amyotrophic lateral sclerosis.,  55  (1): [PMID:22191331] [10.1021/jm2014277]

Source

Source(1):

• Scientific Literature