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

ID: ALA4203602

PubChem CID: 145975789

Max Phase: Preclinical

Molecular Formula: C19H15Cl2N5O

Molecular Weight: 400.27

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  OCc1cn(Cc2cn(-c3ccccc3)nc2-c2ccc(Cl)cc2Cl)nn1

Standard InChI:  InChI=1S/C19H15Cl2N5O/c20-14-6-7-17(18(21)8-14)19-13(9-25-11-15(12-27)22-24-25)10-26(23-19)16-4-2-1-3-5-16/h1-8,10-11,27H,9,12H2

Standard InChI Key:  DHDHTWMSTZMKMD-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 27 30  0  0  0  0  0  0  0  0999 V2000
   13.6487  -20.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4700  -20.4174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7285  -19.6366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0614  -19.1503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3986  -19.6366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.0602  -18.3292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7731  -17.9201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7722  -17.0995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0592  -16.6871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3456  -17.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3500  -17.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8704  -21.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6876  -21.1293    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.2319  -21.1232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4113  -21.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9945  -21.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3974  -22.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2212  -22.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6342  -21.8320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1647  -21.7927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9438  -21.5461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9500  -20.7289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.1747  -20.4706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.6013  -22.0314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.3503  -21.7047    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9827  -23.2362    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4514  -21.8375    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
 13 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 13  1  0
 21 24  1  0
 24 25  1  0
 17 26  1  0
 19 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4203602

   ---

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: 400.27

Molecular Weight (Monoisotopic): 399.0654

AlogP: 3.98

#Rotatable Bonds: 5

Polar Surface Area: 68.76

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.87

CX Basic pKa: 1.14

CX LogP: 4.39

CX LogD: 4.39

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.55

Np Likeness Score: -2.09

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