4-chloro-N-(2-(4-(2-ethoxyethyl)-2-methylphenoxy)ethyl)-N-hexanoyl-1,3-dimethyl-1H-pyrazole-5-carboxamide

ID: ALA2269972

Chembl Id: CHEMBL2269972

PubChem CID: 76334085

Max Phase: Preclinical

Molecular Formula: C25H36ClN3O4

Molecular Weight: 478.03

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCC(=O)N(CCOc1ccc(CCOCC)cc1C)C(=O)c1c(Cl)c(C)nn1C

Standard InChI:  InChI=1S/C25H36ClN3O4/c1-6-8-9-10-22(30)29(25(31)24-23(26)19(4)27-28(24)5)14-16-33-21-12-11-20(17-18(21)3)13-15-32-7-2/h11-12,17H,6-10,13-16H2,1-5H3

Standard InChI Key:  UPDGIZHFPBMNIC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269972

   4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-N-hexanoyl-2,5-dimethylpyrazole-3-carboxamide

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: 478.03

Molecular Weight (Monoisotopic): 477.2394

AlogP: 4.90

#Rotatable Bonds: 13

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: 1.33

CX LogP: 4.83

CX LogD: 4.83

Aromatic Rings: 2

Heavy Atoms: 33

QED Weighted: 0.38

Np Likeness Score: -0.99

References

1. OBATA T, FUJII K, FUNAKI E, TSUTSUMIUTI K, OHOKA A, SUIZU S, KANETSUKI Y.  (1999)  Synthesis and Selective Bioactivity of New Pyrazolecarboxamide Derivatives,  24  (1): [10.1584/jpestics.24.33]

Source

Source(1):

• Scientific Literature