5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

ID: ALA4876614

Cas Number: 219986-56-8

PubChem CID: 3248045

Product Number: H387937, Order Now?

Max Phase: Preclinical

Molecular Formula: C5H6F3N3OS

Molecular Weight: 213.18

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NC(=S)N1N=CCC1(O)C(F)(F)F

Standard InChI:  InChI=1S/C5H6F3N3OS/c6-5(7,8)4(12)1-2-10-11(4)3(9)13/h2,12H,1H2,(H2,9,13)

Standard InChI Key:  ADMRFPOKULDTKB-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 13 13  0  0  0  0  0  0  0  0999 V2000
    4.6142  -20.6939    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3241  -20.2895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6189  -19.8769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6003  -19.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9735  -20.7908    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6497  -20.3275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4159  -19.5453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6236  -19.0597    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085  -20.2812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9085  -19.4681    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9503  -21.6077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2312  -21.9960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6461  -22.0362    0.0000 S   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
M  END

Alternative Forms

1. Parent:

   

   ALA4876614

   5-hydroxy-5-(trifluoromethyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide

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: 213.18

Molecular Weight (Monoisotopic): 213.0184

AlogP: 0.17

#Rotatable Bonds: ┄

Polar Surface Area: 61.85

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.11

CX Basic pKa: 0.52

CX LogP: 0.58

CX LogD: 0.58

Aromatic Rings: ┄

Heavy Atoms: 13

QED Weighted: 0.56

Np Likeness Score: -0.88

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