N-(5-methyl-1H-pyrazol-3-yl)-2-(naphthalen-2-yl)acetamide

ID: ALA4559754

PubChem CID: 47038585

Max Phase: Preclinical

Molecular Formula: C16H15N3O

Molecular Weight: 265.32

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Cc1cc(NC(=O)Cc2ccc3ccccc3c2)n[nH]1

Standard InChI:  InChI=1S/C16H15N3O/c1-11-8-15(19-18-11)17-16(20)10-12-6-7-13-4-2-3-5-14(13)9-12/h2-9H,10H2,1H3,(H2,17,18,19,20)

Standard InChI Key:  ZECIJVLCESDXAQ-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 20 22  0  0  0  0  0  0  0  0999 V2000
    8.0255   -4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8506   -4.6545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1074   -3.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4381   -3.3836    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7730   -3.8703    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5397   -5.3213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8924   -3.6165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7193   -5.2341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2334   -5.9010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3847   -4.4799    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4130   -5.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0809   -5.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1134   -6.3947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9320   -6.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7746   -5.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2616   -4.9719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9284   -4.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1084   -4.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6228   -4.8021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9587   -5.5519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  1  2  0
  1  6  1  0
  3  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
  9 11  1  0
 11 12  2  0
 12 16  1  0
 15 13  1  0
 13 14  2  0
 14 11  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 15  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA4559754

   N-(5-methyl-1H-pyrazol-3-yl)-2-naphthalen-2-ylacetamide

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: 265.32

Molecular Weight (Monoisotopic): 265.1215

AlogP: 3.05

#Rotatable Bonds: 3

Polar Surface Area: 57.78

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.32

CX Basic pKa: 2.12

CX LogP: 3.13

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 20

QED Weighted: 0.76

Np Likeness Score: -1.41

References

1. Rana S, Sonawane YA, Taylor MA, Kizhake S, Zahid M, Natarajan A..  (2018)  Synthesis of aminopyrazole analogs and their evaluation as CDK inhibitors for cancer therapy.,  28  (23-24): [PMID:30343954] [10.1016/j.bmcl.2018.10.020]

Source

Source(1):

• Scientific Literature