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

ID: ALA2269963

Chembl Id: CHEMBL2269963

PubChem CID: 14995847

Max Phase: Preclinical

Molecular Formula: C20H28ClN3O3

Molecular Weight: 393.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCCc1ccc(OCCNC(=O)c2c(Cl)c(CC)nn2C)c(C)c1

Standard InChI:  InChI=1S/C20H28ClN3O3/c1-5-16-18(21)19(24(4)23-16)20(25)22-10-12-27-17-8-7-15(13-14(17)3)9-11-26-6-2/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,25)

Standard InChI Key:  LKLXKLCCOVSCDG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269963

   4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-5-ethyl-2-methylpyrazole-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: 393.92

Molecular Weight (Monoisotopic): 393.1819

AlogP: 3.33

#Rotatable Bonds: 10

Polar Surface Area: 65.38

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.14

CX Basic pKa: 1.32

CX LogP: 3.51

CX LogD: 3.51

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.63

Np Likeness Score: -1.29

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