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

C16H11Cl2F3N4O2S — CID 25157219

IUPAC(E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
SMILESCn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2F3N4O2S/c1-25-14(27-10-4-2-9(17)3-5-10)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+
InChIKeyDOHVWAVPDURMBU-HCGXMYGOSA-N
MW451.26 g/mol
LogP5.55
Rot. Bonds6

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

(E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine (PubChem CID 25157219) has the molecular formula C16H11Cl2F3N4O2S and a molecular weight of 451.26 g/mol. Its IUPAC name is (E)-1-[5-(4-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-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
PubChem CID25157219
Molecular FormulaC16H11Cl2F3N4O2S
Molecular Weight451.26 g/mol
Exact Mass449.99
IUPAC Name(E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine
SMILESCn1nc(C(F)(F)F)c(/C=N/OCc2cnc(Cl)s2)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C16H11Cl2F3N4O2S/c1-25-14(27-10-4-2-9(17)3-5-10)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+
InChIKeyDOHVWAVPDURMBU-HCGXMYGOSA-N
XLogP5.55
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.26
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(4-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-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine (CID 25157219) is (E)-1-[5-(4-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-(4-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-(4-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)c1Oc1ccc(Cl)cc1.
What is the InChIKey of (E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?
The InChIKey is DOHVWAVPDURMBU-HCGXMYGOSA-N. The full InChI is InChI=1S/C16H11Cl2F3N4O2S/c1-25-14(27-10-4-2-9(17)3-5-10)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+.
What are the key properties of (E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine?
(E)-1-[5-(4-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-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(2-chloro-1,3-thiazol-5-yl)methoxy]methanimine is sourced from PubChem (CID 25157219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).