1-(3,5-Dimethylphenyl)-6-methyl-1H-pyrazolo[4,3-c]pyridine-4-(5H)-one

ID: ALA4546070

PubChem CID: 155289557

Max Phase: Preclinical

Molecular Formula: C15H15N3O

Molecular Weight: 253.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(C)cc(-n2ncc3c(=O)[nH]c(C)cc32)c1

Standard InChI:  InChI=1S/C15H15N3O/c1-9-4-10(2)6-12(5-9)18-14-7-11(3)17-15(19)13(14)8-16-18/h4-8H,1-3H3,(H,17,19)

Standard InChI Key:  KQWMSLYWYPJHSI-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 19 21  0  0  0  0  0  0  0  0999 V2000
   13.2897  -24.9904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2897  -25.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9950  -26.2120    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.7002  -25.8076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9950  -24.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6994  -24.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3043  -24.4405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9737  -23.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1645  -23.7819    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6213  -23.1755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8757  -22.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3299  -21.7906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5295  -21.9600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2779  -22.7419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8254  -23.3458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5826  -26.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4075  -26.2168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5831  -21.0137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4791  -22.9144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  1  5  1  0
  2  3  1  0
  3  4  1  0
  4  6  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9  5  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  9 10  1  0
  2 16  1  0
  4 17  2  0
 12 18  1  0
 14 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4546070

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 253.31

Molecular Weight (Monoisotopic): 253.1215

AlogP: 2.64

#Rotatable Bonds: 1

Polar Surface Area: 50.68

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.83

CX Basic pKa: ┄

CX LogP: 2.56

CX LogD: 2.56

Aromatic Rings: 3

Heavy Atoms: 19

QED Weighted: 0.72

Np Likeness Score: -1.39

References

1. Kumar S, Gupta S, Abadi LF, Gaikwad S, Desai D, Bhutani KK, Kulkarni S, Singh IP..  (2019)  Synthesis and in-vitro anti-HIV-1 evaluation of novel pyrazolo[4,3-c]pyridin-4-one derivatives.,  183  [PMID:31557609] [10.1016/j.ejmech.2019.111714]

Source

Source(1):

• Scientific Literature