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

ID: ALA2269965

Chembl Id: CHEMBL2269965

PubChem CID: 18947077

Max Phase: Preclinical

Molecular Formula: C20H26ClN3O4

Molecular Weight: 407.90

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOCCc1ccc(OCCN(C(C)=O)C(=O)c2c(Cl)cnn2C)c(C)c1

Standard InChI:  InChI=1S/C20H26ClN3O4/c1-5-27-10-8-16-6-7-18(14(2)12-16)28-11-9-24(15(3)25)20(26)19-17(21)13-22-23(19)4/h6-7,12-13H,5,8-11H2,1-4H3

Standard InChI Key:  DMDIDKVESGRMIP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA2269965

   N-acetyl-4-chloro-N-[2-[4-(2-ethoxyethyl)-2-methylphenoxy]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: 407.90

Molecular Weight (Monoisotopic): 407.1612

AlogP: 3.03

#Rotatable Bonds: 9

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: 0.29

CX LogP: 2.67

CX LogD: 2.67

Aromatic Rings: 2

Heavy Atoms: 28

QED Weighted: 0.60

Np Likeness Score: -1.19

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