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

C16H11Cl2F3N4O2S — CID 25156932

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

(E)-1-[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine (PubChem CID 25156932) has the molecular formula C16H11Cl2F3N4O2S and a molecular weight of 451.26 g/mol. Its IUPAC name is (E)-1-[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine.

Molecular Properties

• Compound Name: (E)-1-[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
• PubChem CID: 25156932
• Molecular Formula: C16H11Cl2F3N4O2S
• Molecular Weight: 451.26 g/mol
• Exact Mass: 449.99
• IUPAC Name: (E)-1-[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
• SMILES: Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccccc1Cl
• InChI: InChI=1S/C16H11Cl2F3N4O2S/c1-25-14(27-12-5-3-2-4-11(12)17)10(13(24-25)16(19,20)21)7-23-26-8-9-6-22-15(18)28-9/h2-7H,8H2,1H3/b23-7+
• InChIKey: OUFSQMTUEATALH-HCGXMYGOSA-N
• XLogP: 5.55
• TPSA: 61.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.26
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?

The IUPAC name of (E)-1-[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine (CID 25156932) is (E)-1-[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine.

What is the SMILES notation for (E)-1-[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?

The canonical SMILES for (E)-1-[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine is Cn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccccc1Cl.

What is the InChIKey of (E)-1-[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?

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

What are the key properties of (E)-1-[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?

(E)-1-[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine has a molecular weight of 451.26 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[5-(2-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine is sourced from PubChem (CID 25156932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).