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

ID: ALA2269976

Chembl Id: CHEMBL2269976

PubChem CID: 76315922

Max Phase: Preclinical

Molecular Formula: C23H33N3O4

Molecular Weight: 415.53

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCc1cc(C(=O)N(CCOc2ccc(CCOCC)cc2C)C(C)=O)n(C)n1

Standard InChI:  InChI=1S/C23H33N3O4/c1-6-8-20-16-21(25(5)24-20)23(28)26(18(4)27)12-14-30-22-10-9-19(15-17(22)3)11-13-29-7-2/h9-10,15-16H,6-8,11-14H2,1-5H3

Standard InChI Key:  MQHQGRDBCOZUSU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269976

   N-acetyl-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-2-methyl-5-propylpyrazole-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: 415.53

Molecular Weight (Monoisotopic): 415.2471

AlogP: 3.33

#Rotatable Bonds: 11

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: 1.92

CX LogP: 3.34

CX LogD: 3.34

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.53

Np Likeness Score: -1.04

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