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

ID: ALA2269962

Chembl Id: CHEMBL2269962

PubChem CID: 14995821

Max Phase: Preclinical

Molecular Formula: C19H26ClN3O3

Molecular Weight: 379.89

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C19H26ClN3O3/c1-5-25-10-8-15-6-7-16(13(2)12-15)26-11-9-21-19(24)18-17(20)14(3)22-23(18)4/h6-7,12H,5,8-11H2,1-4H3,(H,21,24)

Standard InChI Key:  YWHPBGSWQMRODW-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269962

   4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-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: 379.89

Molecular Weight (Monoisotopic): 379.1663

AlogP: 3.08

#Rotatable Bonds: 9

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: 13.15

CX Basic pKa: 1.43

CX LogP: 2.81

CX LogD: 2.81

Aromatic Rings: 2

Heavy Atoms: 26

QED Weighted: 0.68

Np Likeness Score: -1.52

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