5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carbaldehyde O-(2-chlorothiazol-5-yl)methyl oxime

ID: ALA2251281

Chembl Id: CHEMBL2251281

PubChem CID: 25156928

Max Phase: Preclinical

Molecular Formula: C20H20ClF3N4O2S

Molecular Weight: 472.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccc(C(C)(C)C)cc1

Standard InChI:  InChI=1S/C20H20ClF3N4O2S/c1-19(2,3)12-5-7-13(8-6-12)30-17-15(16(20(22,23)24)27-28(17)4)10-26-29-11-14-9-25-18(21)31-14/h5-10H,11H2,1-4H3/b26-10+

Standard InChI Key:  NYRZJKBGVKVPCJ-NSKAYECMSA-N

Alternative Forms

1. Parent:

   

   ALA2251281

   (E)-1-[5-(4-tert-butylphenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine

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: 472.92

Molecular Weight (Monoisotopic): 472.0948

AlogP: 6.19

#Rotatable Bonds: 6

Polar Surface Area: 61.53

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 0.35

CX LogP: 6.33

CX LogD: 6.33

Aromatic Rings: 3

Heavy Atoms: 31

QED Weighted: 0.32

Np Likeness Score: -1.47

References

1. Dai H, Li YQ, Du D, Qin X, Zhang X, Yu HB, Fang JX..  (2008)  Synthesis and biological activities of novel pyrazole oxime derivatives containing a 2-chloro-5-thiazolyl moiety.,  56  (22): [PMID:18959421] [10.1021/jf802429x]

Source

Source(1):

• Scientific Literature