rac-Ethyl 1-(1-(2-chloroacetyl)piperidin-3-yl)-3-(4-phenoxyphenyl)-1H-pyrazole-5-carboxylate

ID: ALA4570642

PubChem CID: 155562780

Max Phase: Preclinical

Molecular Formula: C25H26ClN3O4

Molecular Weight: 467.95

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)nn1C1CCCN(C(=O)CCl)C1

Standard InChI:  InChI=1S/C25H26ClN3O4/c1-2-32-25(31)23-15-22(27-29(23)19-7-6-14-28(17-19)24(30)16-26)18-10-12-21(13-11-18)33-20-8-4-3-5-9-20/h3-5,8-13,15,19H,2,6-7,14,16-17H2,1H3

Standard InChI Key:  GLGXTLLJCXESGD-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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   31.4911  -14.7650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1644  -15.2417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.8271  -14.7501    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   32.5622  -13.9661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.7382  -13.9790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1705  -16.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4587  -16.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4658  -17.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1830  -17.7165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.8948  -17.2974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   33.0378  -13.2930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   34.3359  -12.6961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.9902  -11.9462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   32.6921  -12.5476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   34.4650  -11.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   35.2867  -11.3454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.6296  -12.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.4506  -12.1719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.9263  -11.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   36.5752  -10.7455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.7553  -10.6749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6124  -17.7044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   33.6186  -18.5294    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   34.3237  -17.2865    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   35.0413  -17.6935    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   30.7093  -15.0284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0902  -14.4831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.5466  -15.8372    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   29.3084  -14.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.6893  -14.2012    0.0000 C   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  2  0
  6  7  1  0
  6 11  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
  6  2  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
  4 12  1  0
 15 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 19  1  0
 10 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  1  0
  1 29  1  0
 29 30  1  0
 29 31  2  0
 30 32  1  0
 32 33  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4570642

   ---

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: 467.95

Molecular Weight (Monoisotopic): 467.1612

AlogP: 4.92

#Rotatable Bonds: 7

Polar Surface Area: 73.66

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 1.08

CX LogP: 4.46

CX LogD: 4.46

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.36

Np Likeness Score: -1.25

References

1. Ran F, Liu Y, Zhang D, Liu M, Zhao G..  (2019)  Discovery of novel pyrazole derivatives as potential anticancer agents in MCL.,  29  (9): [PMID:30857748] [10.1016/j.bmcl.2019.03.005]

Source

Source(1):

• Scientific Literature