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

ID: ALA2251271

Chembl Id: CHEMBL2251271

PubChem CID: 25156652

Max Phase: Preclinical

Molecular Formula: C17H14ClF3N4O2S

Molecular Weight: 430.84

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccccc1Oc1c(/C=N/OCc2cnc(Cl)s2)c(C(F)(F)F)nn1C

Standard InChI:  InChI=1S/C17H14ClF3N4O2S/c1-10-5-3-4-6-13(10)27-15-12(14(17(19,20)21)24-25(15)2)8-23-26-9-11-7-22-16(18)28-11/h3-8H,9H2,1-2H3/b23-8+

Standard InChI Key:  AUMFRTVRAWPADZ-LIMNOBDPSA-N

Alternative Forms

1. Parent:

   

   ALA2251271

   (E)-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]-1-[1-methyl-5-(2-methylphenoxy)-3-(trifluoromethyl)pyrazol-4-yl]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: 430.84

Molecular Weight (Monoisotopic): 430.0478

AlogP: 5.20

#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: 5.30

CX LogD: 5.30

Aromatic Rings: 3

Heavy Atoms: 28

QED Weighted: 0.40

Np Likeness Score: -1.52

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