4,5-Dihydro-4,6-diphenyl-2H-indazol-3-ol

ID: ALA2272770

PubChem CID: 76312606

Max Phase: Preclinical

Molecular Formula: C19H16N2O

Molecular Weight: 288.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Oc1[nH]nc2c1C(c1ccccc1)CC(c1ccccc1)=C2

Standard InChI:  InChI=1S/C19H16N2O/c22-19-18-16(14-9-5-2-6-10-14)11-15(12-17(18)20-21-19)13-7-3-1-4-8-13/h1-10,12,16H,11H2,(H2,20,21,22)

Standard InChI Key:  AFMNCSOQJIGRBM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 25  0  0  0  0  0  0  0  0999 V2000
   25.5676  -24.2686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   25.4794  -23.4582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   26.2267  -23.1238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7746  -23.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5917  -23.7303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0003  -24.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5917  -25.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.7746  -25.1485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3660  -24.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.3975  -22.3254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.0003  -25.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8175  -25.8534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2261  -26.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8175  -27.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0003  -27.2716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5917  -26.5625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0003  -23.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.5917  -22.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0003  -21.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8175  -21.6072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.2261  -22.3162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8175  -23.0253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  1  9  2  0
  4  9  1  0
  3 10  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 11 16  2  0
  7 11  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 17 22  2  0
  5 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272770

   4,6-Diphenyl-4,5-dihydro-2h-indazol-3-ol

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: 288.35

Molecular Weight (Monoisotopic): 288.1263

AlogP: 4.19

#Rotatable Bonds: 2

Polar Surface Area: 48.91

Molecular Species: ACID

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.21

CX Basic pKa: 2.80

CX LogP: 4.06

CX LogD: 2.67

Aromatic Rings: 3

Heavy Atoms: 22

QED Weighted: 0.74

Np Likeness Score: 0.07

References

1. Shakil NA, Singh MK, Sathiyendiran M, Kumar J, Padaria JC..  (2013)  Microwave synthesis, characterization and bio-efficacy evaluation of novel chalcone based 6-carbethoxy-2-cyclohexen-1-one and 2H-indazol-3-ol derivatives.,  59  [PMID:23229055] [10.1016/j.ejmech.2012.10.038]

Source

Source(1):

• Scientific Literature