3-(4-methoxyphenyl)-4-oxo-1,4-dihydroindeno[1,2-c]pyrazole-5-carbaldehyde

ID: ALA4453997

PubChem CID: 155523743

Max Phase: Preclinical

Molecular Formula: C18H12N2O3

Molecular Weight: 304.31

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2n[nH]c3c2C(=O)c2c(C=O)cccc2-3)cc1

Standard InChI:  InChI=1S/C18H12N2O3/c1-23-12-7-5-10(6-8-12)16-15-17(20-19-16)13-4-2-3-11(9-21)14(13)18(15)22/h2-9H,1H3,(H,19,20)

Standard InChI Key:  TVZCIMNGAOZHSH-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 23 26  0  0  0  0  0  0  0  0999 V2000
    5.9432   -5.9473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5305   -7.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2807   -6.4305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4815   -6.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9354   -6.8690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1899   -7.6506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9885   -7.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6103   -6.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -7.2103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0160   -7.6964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6825   -7.2134    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4317   -6.4314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335   -5.7203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6554   -5.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0613   -5.0011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6422   -4.2925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8171   -4.3027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4191   -5.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0473   -3.5764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9414   -5.1301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2283   -5.4833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7747   -4.8756    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6326   -2.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  9  1  0
  8  1  1  0
  1  3  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  2  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12  8  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 13  1  0
 16 19  1  0
  1 20  2  0
  4 21  1  0
 21 22  2  0
 19 23  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4453997

   ---

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: 304.31

Molecular Weight (Monoisotopic): 304.0848

AlogP: 3.11

#Rotatable Bonds: 3

Polar Surface Area: 72.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.08

CX Basic pKa: 1.83

CX LogP: 2.92

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -0.20

References

1. Khan I, Shareef MA, Kumar CG..  (2019)  An overview on the synthetic and medicinal perspectives of indenopyrazoles.,  178  [PMID:31167153] [10.1016/j.ejmech.2019.05.070]

Source

Source(1):

• Scientific Literature