2-Chloro-N-[4-cyano-1-(4-sulfamoylphenyl)-1H-pyrazol-5-yl]acetamide

ID: ALA4531165

PubChem CID: 155546179

Max Phase: Preclinical

Molecular Formula: C12H10ClN5O3S

Molecular Weight: 339.76

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  N#Cc1cnn(-c2ccc(S(N)(=O)=O)cc2)c1NC(=O)CCl

Standard InChI:  InChI=1S/C12H10ClN5O3S/c13-5-11(19)17-12-8(6-14)7-16-18(12)9-1-3-10(4-2-9)22(15,20)21/h1-4,7H,5H2,(H,17,19)(H2,15,20,21)

Standard InChI Key:  JMZKNBTXBGLHEO-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    2.8808   -5.8153    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1750   -5.4067    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1741   -6.2222    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1792   -3.9910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5859   -4.7010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -4.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8118   -3.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3988   -3.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5837   -3.2862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588   -5.4064    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8008   -2.5710    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6221   -2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8759   -1.7899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2115   -1.3071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5471   -1.7899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6532   -1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4304   -1.2850    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0228   -3.2729    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8400   -3.2768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2453   -3.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520   -2.5710    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0624   -3.9903    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0
  3  2  2  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  5  2  1  0
  2 10  1  0
  8 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 11  1  0
 13 16  1  0
 16 17  3  0
 12 18  1  0
 18 19  1  0
 19 20  1  0
 19 21  2  0
 20 22  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4531165

   ---

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: 339.76

Molecular Weight (Monoisotopic): 339.0193

AlogP: 0.57

#Rotatable Bonds: 4

Polar Surface Area: 130.87

Molecular Species: NEUTRAL

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.54

CX Basic pKa: 0.44

CX LogP: 0.39

CX LogD: 0.39

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.79

Np Likeness Score: -2.46

References

1. Hassan GS, Abdel Rahman DE, Abdelmajeed EA, Refaey RH, Alaraby Salem M, Nissan YM..  (2019)  New pyrazole derivatives: Synthesis, anti-inflammatory activity, cycloxygenase inhibition assay and evaluation of mPGES.,  171  [PMID:30928706] [10.1016/j.ejmech.2019.03.052]

Source

Source(1):

• Scientific Literature