Ethyl 1-(4-(2-chloroacetamido)benzyl)-3-(4-phenoxyphenyl)-1H-pyrazole-5-carboxylate

ID: ALA4516216

PubChem CID: 141741256

Max Phase: Preclinical

Molecular Formula: C27H24ClN3O4

Molecular Weight: 489.96

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1cc(-c2ccc(Oc3ccccc3)cc2)nn1Cc1ccc(NC(=O)CCl)cc1

Standard InChI:  InChI=1S/C27H24ClN3O4/c1-2-34-27(33)25-16-24(20-10-14-23(15-11-20)35-22-6-4-3-5-7-22)30-31(25)18-19-8-12-21(13-9-19)29-26(32)17-28/h3-16H,2,17-18H2,1H3,(H,29,32)

Standard InChI Key:  AGPUVVDNNDVFPC-UHFFFAOYSA-N

Molfile:  

 
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   35.9120   -5.7034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.5685   -5.2165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   36.3060   -4.4399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   38.7642   -8.1132    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   38.0747   -9.3493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   39.5020  -10.1455    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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M  END

Alternative Forms

1. Parent:

   

   ALA4516216

   ---

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: 489.96

Molecular Weight (Monoisotopic): 489.1455

AlogP: 5.74

#Rotatable Bonds: 9

Polar Surface Area: 82.45

Molecular Species: NEUTRAL

HBA: 6

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.54

CX Basic pKa: 0.71

CX LogP: 5.71

CX LogD: 5.71

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.24

Np Likeness Score: -1.49

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