4-(3-(4-(1H-1,2,4-triazol-1-yl)phenyl)-4,5-dihydro-1H-pyrazol-5-yl)-N,N-dimethylaniline

ID: ALA4857919

PubChem CID: 164610353

Max Phase: Preclinical

Molecular Formula: C19H20N6

Molecular Weight: 332.41

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(C2CC(c3ccc(-n4cncn4)cc3)=NN2)cc1

Standard InChI:  InChI=1S/C19H20N6/c1-24(2)16-7-3-14(4-8-16)18-11-19(23-22-18)15-5-9-17(10-6-15)25-13-20-12-21-25/h3-10,12-13,18,22H,11H2,1-2H3

Standard InChI Key:  ZKMGZBDRXZABLL-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

 25 28  0  0  0  0  0  0  0  0999 V2000
   19.1811  -26.6021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.8414  -27.0835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.5045  -26.6057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.2528  -25.8256    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   19.4365  -25.8271    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.2785  -26.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.4449  -27.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.2205  -27.9166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.8304  -27.3714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.6595  -26.5679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.8841  -26.3167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.4045  -26.8518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7988  -26.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0215  -26.5512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8487  -27.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.4593  -27.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2342  -27.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0711  -27.6021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.4647  -27.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8999  -28.4012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.6072  -27.6252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.8589  -28.3985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6761  -28.3999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   24.9300  -27.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.2696  -27.1417    0.0000 N   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  1  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  3  6  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
  1 12  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
  9 21  1  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 25 21  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4857919

   ---

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: 332.41

Molecular Weight (Monoisotopic): 332.1749

AlogP: 2.77

#Rotatable Bonds: 4

Polar Surface Area: 58.34

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.83

CX LogP: 2.70

CX LogD: 2.70

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.80

Np Likeness Score: -1.71

References

1. Chen CH, Jiang Y, Wu R, Tang Y, Wan C, Gao H, Mao Z..  (2021)  Discovery of heterocyclic substituted dihydropyrazoles as potent anticancer agents.,  48  [PMID:34214509] [10.1016/j.bmcl.2021.128233]

Source

Source(1):

• Scientific Literature