(Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine

C15H13Cl3F3N3O2 — CID 175955186

IUPAC(Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine
SMILESCCO/N=C(\COc1cc(C(F)(F)F)nn1C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H13Cl3F3N3O2/c1-3-26-23-10(8-4-5-9(16)14(18)13(8)17)7-25-12-6-11(15(19,20)21)22-24(12)2/h4-6H,3,7H2,1-2H3/b23-10+
InChIKeyJQCZYCLWNVPLJJ-AUEPDCJTSA-N
MW430.64 g/mol
LogP5.22
Rot. Bonds6

About (Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine

(Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine (PubChem CID 175955186) has the molecular formula C15H13Cl3F3N3O2 and a molecular weight of 430.64 g/mol. Its IUPAC name is (Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine.

Molecular Properties

Compound Name(Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine
PubChem CID175955186
Molecular FormulaC15H13Cl3F3N3O2
Molecular Weight430.64 g/mol
Exact Mass429.00
IUPAC Name(Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine
SMILESCCO/N=C(\COc1cc(C(F)(F)F)nn1C)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C15H13Cl3F3N3O2/c1-3-26-23-10(8-4-5-9(16)14(18)13(8)17)7-25-12-6-11(15(19,20)21)22-24(12)2/h4-6H,3,7H2,1-2H3/b23-10+
InChIKeyJQCZYCLWNVPLJJ-AUEPDCJTSA-N
XLogP5.22
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.64
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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 (Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine?
The IUPAC name of (Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine (CID 175955186) is (Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine.
What is the SMILES notation for (Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine?
The canonical SMILES for (Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine is CCO/N=C(\COc1cc(C(F)(F)F)nn1C)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of (Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine?
The InChIKey is JQCZYCLWNVPLJJ-AUEPDCJTSA-N. The full InChI is InChI=1S/C15H13Cl3F3N3O2/c1-3-26-23-10(8-4-5-9(16)14(18)13(8)17)7-25-12-6-11(15(19,20)21)22-24(12)2/h4-6H,3,7H2,1-2H3/b23-10+.
What are the key properties of (Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine?
(Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine has a molecular weight of 430.64 g/mol, XLogP of 5.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-ethoxy-2-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-(2,3,4-trichlorophenyl)ethanimine is sourced from PubChem (CID 175955186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).