(3-(2,4-Dichlorophenyl)-1-phenyl-1H-pyrazol-4-yl)methanol

ID: ALA4209996

Cas Number: 618444-45-4

PubChem CID: 3840469

Max Phase: Preclinical

Molecular Formula: C16H12Cl2N2O

Molecular Weight: 319.19

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCc1cn(-c2ccccc2)nc1-c1ccc(Cl)cc1Cl

Standard InChI:  InChI=1S/C16H12Cl2N2O/c17-12-6-7-14(15(18)8-12)16-11(10-21)9-20(19-16)13-4-2-1-3-5-13/h1-9,21H,10H2

Standard InChI Key:  VBLNIBGMKUEXDH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 21 23  0  0  0  0  0  0  0  0999 V2000
   36.4847   -4.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.3060   -4.2800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.5645   -3.4991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8974   -3.0129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.2345   -3.4991    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.8962   -2.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6090   -1.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.6081   -0.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.8951   -0.5496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1816   -0.9678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1860   -1.7870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.7064   -4.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   38.5235   -4.9919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   36.0679   -4.9857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2472   -4.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.8305   -5.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.2333   -6.3945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.0572   -6.4000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4702   -5.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.2874   -5.7000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   34.8187   -7.0987    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  4  6  1  0
  2 12  1  0
 12 13  1  0
  1 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 14  1  0
 19 20  1  0
 17 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4209996

   (3-(2,4-Dichlorophenyl)-1-phenyl-1H-pyrazol-4-YL)methanol

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: 319.19

Molecular Weight (Monoisotopic): 318.0327

AlogP: 4.34

#Rotatable Bonds: 3

Polar Surface Area: 38.05

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.03

CX LogP: 4.53

CX LogD: 4.53

Aromatic Rings: 3

Heavy Atoms: 21

QED Weighted: 0.78

Np Likeness Score: -1.63

References

1. Dayakar C, Kumar BS, Sneha G, Sagarika G, Meghana K, Ramakrishna S, Prakasham RS, China Raju B..  (2017)  Synthesis, pharmacological activities and molecular docking studies of pyrazolyltriazoles as anti-bacterial and anti-inflammatory agents.,  25  (20): [PMID:28927905] [10.1016/j.bmc.2017.08.042]

Source

Source(1):

• Scientific Literature