3,4-dimethylpyrano[2,3-c]pyrazol-6(2H)-one

ID: ALA3622459

Cas Number: 5203-98-5

PubChem CID: 705850

Max Phase: Preclinical

Molecular Formula: C8H8N2O2

Molecular Weight: 164.16

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc(=O)oc2n[nH]c(C)c12

Standard InChI:  InChI=1S/C8H8N2O2/c1-4-3-6(11)12-8-7(4)5(2)9-10-8/h3H,1-2H3,(H,9,10)

Standard InChI Key:  UDBAEUZEHHETME-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 12 13  0  0  0  0  0  0  0  0999 V2000
   -2.3155    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3155   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028   -1.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0028    1.5132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917    0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2917   -0.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138   -1.2033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5889    0.0182    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7138    1.2033    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0907   -2.3426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9991   -2.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3560    1.3452    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  4  1  0
  2  3  2  0
  3  6  1  0
  5  4  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9  5  2  0
  7 10  1  0
  3 11  1  0
  1 12  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA3622459

   3,4-Dimethyl-1,6-dihydropyrano[2,3-c]pyrazol-6-one

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: 164.16

Molecular Weight (Monoisotopic): 164.0586

AlogP: 1.13

#Rotatable Bonds: ┄

Polar Surface Area: 58.89

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.56

CX Basic pKa: ┄

CX LogP: 1.18

CX LogD: 1.18

Aromatic Rings: 2

Heavy Atoms: 12

QED Weighted: 0.63

Np Likeness Score: -0.60

References

1. Pala N, Stevaert A, Dallocchio R, Dessì A, Rogolino D, Carcelli M, Sanna V, Sechi M, Naesens L..  (2015)  Virtual Screening and Biological Validation of Novel Influenza Virus PA Endonuclease Inhibitors.,  6  (8): [PMID:26288686] [10.1021/acsmedchemlett.5b00109]

Source

Source(1):

• Scientific Literature