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

ID: ALA2269977

Chembl Id: CHEMBL2269977

PubChem CID: 18947095

Max Phase: Preclinical

Molecular Formula: C23H33N3O4

Molecular Weight: 415.53

Molecule Type: Small molecule

Names and Identifiers

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

Standard InChI:  InChI=1S/C23H33N3O4/c1-7-29-12-10-19-8-9-22(17(4)14-19)30-13-11-26(18(5)27)23(28)21-15-20(16(2)3)24-25(21)6/h8-9,14-16H,7,10-13H2,1-6H3

Standard InChI Key:  CIOGMCOPXJZQDC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269977

   N-acetyl-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]ethyl]-2-methyl-5-propan-2-ylpyrazole-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: 3.50

#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: 1.84

CX LogP: 3.44

CX LogD: 3.44

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.56

Np Likeness Score: -0.97

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