(E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine

C18H13Cl2F3N4O2 — CID 139082447

IUPAC(E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine
SMILESCn1nc(C(F)(F)F)c(/C=N/OCc2ccc(Cl)nc2)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2F3N4O2/c1-27-17(29-13-5-3-12(19)4-6-13)14(16(26-27)18(21,22)23)9-25-28-10-11-2-7-15(20)24-8-11/h2-9H,10H2,1H3/b25-9+
InChIKeyAYCANIQWVXMWJU-YCPBAFNGSA-N
MW445.23 g/mol
LogP5.48
Rot. Bonds6

About (E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine

(E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine (PubChem CID 139082447) has the molecular formula C18H13Cl2F3N4O2 and a molecular weight of 445.23 g/mol. Its IUPAC name is (E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine
PubChem CID139082447
Molecular FormulaC18H13Cl2F3N4O2
Molecular Weight445.23 g/mol
Exact Mass444.04
IUPAC Name(E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine
SMILESCn1nc(C(F)(F)F)c(/C=N/OCc2ccc(Cl)nc2)c1Oc1ccc(Cl)cc1
InChIInChI=1S/C18H13Cl2F3N4O2/c1-27-17(29-13-5-3-12(19)4-6-13)14(16(26-27)18(21,22)23)9-25-28-10-11-2-7-15(20)24-8-11/h2-9H,10H2,1H3/b25-9+
InChIKeyAYCANIQWVXMWJU-YCPBAFNGSA-N
XLogP5.48
TPSA61.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.23
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', '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 (E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine?
The IUPAC name of (E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine (CID 139082447) is (E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine.
What is the SMILES notation for (E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine?
The canonical SMILES for (E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine is Cn1nc(C(F)(F)F)c(/C=N/OCc2ccc(Cl)nc2)c1Oc1ccc(Cl)cc1.
What is the InChIKey of (E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine?
The InChIKey is AYCANIQWVXMWJU-YCPBAFNGSA-N. The full InChI is InChI=1S/C18H13Cl2F3N4O2/c1-27-17(29-13-5-3-12(19)4-6-13)14(16(26-27)18(21,22)23)9-25-28-10-11-2-7-15(20)24-8-11/h2-9H,10H2,1H3/b25-9+.
What are the key properties of (E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine?
(E)-1-[5-(4-chlorophenoxy)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-N-[(6-chloro-3-pyridinyl)methoxy]methanimine has a molecular weight of 445.23 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 6 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-[(6-chloro-3-pyridinyl)methoxy]methanimine is sourced from PubChem (CID 139082447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).