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

ID: ALA2251276

Chembl Id: CHEMBL2251276

PubChem CID: 25156655

Max Phase: Preclinical

Molecular Formula: C16H11Cl2F3N4O2S

Molecular Weight: 451.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1cccc(Cl)c1

Standard InChI:  InChI=1S/C16H11Cl2F3N4O2S/c1-25-14(27-10-4-2-3-9(17)5-10)12(13(24-25)16(19,20)21)7-23-26-8-11-6-22-15(18)28-11/h2-7H,8H2,1H3/b23-7+

Standard InChI Key:  IEJJLQUGGCHORN-HCGXMYGOSA-N

Alternative Forms

1. Parent:

   

   ALA2251276

   (E)-1-[5-(3-chlorophenoxy)-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: 451.26

Molecular Weight (Monoisotopic): 449.9932

AlogP: 5.55

#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: 5.39

CX LogD: 5.39

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.36

Np Likeness Score: -1.68

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