SID47194247

ID: ALA1794266

PubChem CID: 23723078

Max Phase: Preclinical

Molecular Formula: C12H12ClFN2O

Molecular Weight: 254.69

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC1=NN(C)C(=O)C1Cc1c(F)cccc1Cl

Standard InChI:  InChI=1S/C12H12ClFN2O/c1-7-8(12(17)16(2)15-7)6-9-10(13)4-3-5-11(9)14/h3-5,8H,6H2,1-2H3

Standard InChI Key:  GEHNJRMIJQBRBR-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.7473   -1.3985    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.8635   -2.5609    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4483    0.4809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    0.7109    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6712    0.2260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5913   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3363    0.2260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4419   -1.9797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4163   -0.5586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1063   -1.2261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2624   -2.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0430   -2.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5979   -2.8196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2925   -3.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0837   -1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1130   -3.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0038    1.5359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0
  2 12  1  0
  3  7  2  0
  4  5  1  0
  4  7  1  0
  4 17  1  0
  5  9  2  0
  6  7  1  0
  6  9  1  0
  6 10  1  0
  8 10  1  0
  8 11  1  0
  8 12  2  0
  9 15  1  0
 11 13  2  0
 12 14  1  0
 13 16  1  0
 14 16  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1794266

   4-(2-chloro-6-fluorobenzyl)-2,5-dimethyl-2,4-dihydro-3H-pyrazol-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: 254.69

Molecular Weight (Monoisotopic): 254.0622

AlogP: 2.49

#Rotatable Bonds: 2

Polar Surface Area: 32.67

Molecular Species: NEUTRAL

HBA: 2

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.39

CX Basic pKa: 0.11

CX LogP: 2.74

CX LogD: 2.74

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.80

Np Likeness Score: -1.20

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays