5-hydroxy-5-(trifluoromethyl)-3-undecyl-4,5-dihydro-1H-pyrazole-1-carboxamide

ID: ALA4874535

PubChem CID: 164626477

Max Phase: Preclinical

Molecular Formula: C16H28F3N3O2

Molecular Weight: 351.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCCCCCCCCC1=NN(C(N)=O)C(O)(C(F)(F)F)C1

Standard InChI:  InChI=1S/C16H28F3N3O2/c1-2-3-4-5-6-7-8-9-10-11-13-12-15(24,16(17,18)19)22(21-13)14(20)23/h24H,2-12H2,1H3,(H2,20,23)

Standard InChI Key:  HCKFBOUJOAWVKZ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
   21.9073  -12.5014    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.6172  -12.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9120  -11.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8933  -11.3285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2665  -12.5982    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9428  -12.1349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.7090  -11.3528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9167  -10.8672    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2016  -12.0887    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   21.2016  -11.2756    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   23.2433  -13.4151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5243  -13.8034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.9392  -13.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.2068  -10.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0169  -10.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5148  -10.1638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3249  -10.2709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8227   -9.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.6329   -9.7299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.1307   -9.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.9408   -9.1890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4387   -8.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.2488   -8.6480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7466   -8.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0
  3  2  1  0
  4  2  1  0
  2  5  1  0
  5  6  1  0
  6  7  2  0
  7  4  1  0
  3  8  1  0
  3  9  1  0
  3 10  1  0
  5 11  1  0
 11 12  1  0
 11 13  2  0
  7 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4874535

   ---

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: 351.41

Molecular Weight (Monoisotopic): 351.2134

AlogP: 4.30

#Rotatable Bonds: 10

Polar Surface Area: 78.92

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.06

CX Basic pKa: 0.00

CX LogP: 4.88

CX LogD: 4.88

Aromatic Rings: ┄

Heavy Atoms: 24

QED Weighted: 0.58

Np Likeness Score: -0.31

References

1. Antiqueira-Santos P, Teixeira WKO, Flores AFC, Piovesan LA, Nery LEM, Votto APS..  (2021)  Synthesis of pyrazoline fatty chain derivatives and its effects on melanoma cells.,  41  [PMID:33775838] [10.1016/j.bmcl.2021.127988]

Source

Source(1):

• Scientific Literature