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

ID: ALA4218432

PubChem CID: 145968710

Max Phase: Preclinical

Molecular Formula: C21H21N5O

Molecular Weight: 359.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(-n2cc(Cn3cc(CO)nn3)c(-c3ccccc3)n2)cc1C

Standard InChI:  InChI=1S/C21H21N5O/c1-15-8-9-20(10-16(15)2)26-12-18(11-25-13-19(14-27)22-24-25)21(23-26)17-6-4-3-5-7-17/h3-10,12-13,27H,11,14H2,1-2H3

Standard InChI Key:  CFXFBLUWCKRNSH-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

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   22.1343  -21.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.9556  -21.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2141  -20.4043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5470  -19.9180    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.8842  -20.4043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   22.5458  -19.0968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2586  -18.6878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.2578  -17.8672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.5448  -17.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8312  -17.8729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8356  -18.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3560  -21.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1732  -21.8970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.7175  -21.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8969  -21.8799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.4801  -22.5848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8829  -23.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.7068  -23.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.1198  -22.5997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6503  -22.5604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4294  -22.3137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.4355  -21.4965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.6603  -21.2383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.0869  -22.7991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.8359  -22.4723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5424  -16.6375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9654  -17.4585    0.0000 C   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
  9 26  1  0
  8 27  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4218432

   ---

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: 359.43

Molecular Weight (Monoisotopic): 359.1746

AlogP: 3.29

#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: 1.37

CX LogP: 4.20

CX LogD: 4.20

Aromatic Rings: 4

Heavy Atoms: 27

QED Weighted: 0.59

Np Likeness Score: -2.04

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