(E)-methyl 2-(2-((2-(1-acetyl-5-(4-ethylphenyl)-4,5-dihydro-1H-pyrazol-3-yl)phenoxy)methyl)phenyl)-3-methoxyacrylate

ID: ALA2251395

Chembl Id: CHEMBL2251395

PubChem CID: 25158119

Max Phase: Preclinical

Molecular Formula: C31H32N2O5

Molecular Weight: 512.61

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCc1ccc(C2CC(c3ccccc3OCc3ccccc3/C(=C\OC)C(=O)OC)=NN2C(C)=O)cc1

Standard InChI:  InChI=1S/C31H32N2O5/c1-5-22-14-16-23(17-15-22)29-18-28(32-33(29)21(2)34)26-12-8-9-13-30(26)38-19-24-10-6-7-11-25(24)27(20-36-3)31(35)37-4/h6-17,20,29H,5,18-19H2,1-4H3/b27-20+

Standard InChI Key:  LVZFHVHPSIUKHC-NHFJDJAPSA-N

Alternative Forms

1. Parent:

   

   ALA2251395

   methyl (E)-2-[2-[[2-[2-acetyl-3-(4-ethylphenyl)-3,4-dihydropyrazol-5-yl]phenoxy]methyl]phenyl]-3-methoxyprop-2-enoate

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 512.61

Molecular Weight (Monoisotopic): 512.2311

AlogP: 5.69

#Rotatable Bonds: 9

Polar Surface Area: 77.43

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 0.69

CX LogP: 5.55

CX LogD: 5.55

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.21

Np Likeness Score: -0.50

References

1. Zhao PL, Wang F, Zhang MZ, Liu ZM, Huang W, Yang GF..  (2008)  Synthesis, fungicidal, and insecticidal activities of beta-Methoxyacrylate-containing N-acetyl pyrazoline derivatives.,  56  (22): [PMID:18973342] [10.1021/jf802343p]

Source

Source(1):

• Scientific Literature