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

ID: ALA2269975

Chembl Id: CHEMBL2269975

PubChem CID: 76330502

Max Phase: Preclinical

Molecular Formula: C22H31N3O4

Molecular Weight: 401.51

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCCc1ccc(OCCN(C(C)=O)C(=O)c2cc(CC)nn2C)c(C)c1

Standard InChI:  InChI=1S/C22H31N3O4/c1-6-19-15-20(24(5)23-19)22(27)25(17(4)26)11-13-29-21-9-8-18(14-16(21)3)10-12-28-7-2/h8-9,14-15H,6-7,10-13H2,1-5H3

Standard InChI Key:  TYBOVRAUBCDOSB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269975

   N-acetyl-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: 401.51

Molecular Weight (Monoisotopic): 401.2315

AlogP: 2.94

#Rotatable Bonds: 10

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: 1.94

CX LogP: 2.89

CX LogD: 2.89

Aromatic Rings: 2

Heavy Atoms: 29

QED Weighted: 0.57

Np Likeness Score: -1.09

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