4,5-Dihydro-6-phenyl-4-p-tolyl-2H-indazol-3-ol

ID: ALA2272756

PubChem CID: 76312604

Max Phase: Preclinical

Molecular Formula: C20H18N2O

Molecular Weight: 302.38

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C2CC(c3ccccc3)=Cc3n[nH]c(O)c32)cc1

Standard InChI:  InChI=1S/C20H18N2O/c1-13-7-9-15(10-8-13)17-11-16(14-5-3-2-4-6-14)12-18-19(17)20(23)22-21-18/h2-10,12,17H,11H2,1H3,(H2,21,22,23)

Standard InChI Key:  ULMKRNZKXWBCOA-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
   33.7388   -6.2966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   34.5068   -6.0014    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   35.0260   -6.6376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.5745   -7.3293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.7918   -8.1208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.2093   -8.7033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.4178   -8.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.2046   -7.6987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.7871   -7.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.8456   -6.5934    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.5874   -8.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.1616   -7.7556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.1704   -8.7603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7964   -9.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9573   -7.9647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5879   -9.3428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   37.9661   -8.9693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8353   -9.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.0484   -9.8600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.4659  -10.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.6744  -10.2335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4654   -9.4379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.0438   -8.8595    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
 11 14  2  0
 12 15  2  0
 13 15  1  0
 13 16  2  0
 14 16  1  0
 13 17  1  0
  5 11  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 18 23  2  0
  7 18  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2272756

   6-Phenyl-4-(p-tolyl)-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: 302.38

Molecular Weight (Monoisotopic): 302.1419

AlogP: 4.50

#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: 3.22

CX Basic pKa: 2.80

CX LogP: 4.58

CX LogD: 3.18

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -0.08

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