(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine

C20H17ClF3N3O2 — CID 14300835

IUPAC(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1/C=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17ClF3N3O2/c1-13-18(19(27(2)26-13)29-17-9-7-16(21)8-10-17)11-25-28-12-14-3-5-15(6-4-14)20(22,23)24/h3-11H,12H2,1-2H3/b25-11+
InChIKeyFHSXBSFPUPCYGM-OPEKNORGSA-N
MW423.82 g/mol
LogP5.74
Rot. Bonds6

About (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine

(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine (PubChem CID 14300835) has the molecular formula C20H17ClF3N3O2 and a molecular weight of 423.82 g/mol. Its IUPAC name is (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine
PubChem CID14300835
Molecular FormulaC20H17ClF3N3O2
Molecular Weight423.82 g/mol
Exact Mass423.10
IUPAC Name(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine
SMILESCc1nn(C)c(Oc2ccc(Cl)cc2)c1/C=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H17ClF3N3O2/c1-13-18(19(27(2)26-13)29-17-9-7-16(21)8-10-17)11-25-28-12-14-3-5-15(6-4-14)20(22,23)24/h3-11H,12H2,1-2H3/b25-11+
InChIKeyFHSXBSFPUPCYGM-OPEKNORGSA-N
XLogP5.74
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.82
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

US11576897, Example 224
CID 142401752
(Z)-N-[[4-chloro-5-(4-chlorophenyl)-2-methylpyrazol-3-yl]methoxy]-1-[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methanimine
CID 145979654
(Z)-N-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methoxy]-1-[5-(4-methoxyphenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145980211
(Z)-N-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methoxy]-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145980477
(Z)-N-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methoxy]-1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145980585
(Z)-N-[[4-chloro-5-(4-chlorophenyl)-2-methylpyrazol-3-yl]methoxy]-1-[5-(4-fluorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145980731
(Z)-N-[[4-chloro-5-(4-chlorophenyl)-2-methylpyrazol-3-yl]methoxy]-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]methanimine
CID 145987562
(Z)-N-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methoxy]-1-[1,3-dimethyl-5-(4-methylphenoxy)pyrazol-4-yl]methanimine
CID 145988669
(Z)-N-[[4-chloro-5-(4-chlorophenyl)-2-methylpyrazol-3-yl]methoxy]-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]methanimine
CID 145990754
(Z)-N-[[4-chloro-5-(4-fluorophenyl)-2-methylpyrazol-3-yl]methoxy]-1-[1,3-dimethyl-5-[4-(trifluoromethoxy)phenoxy]pyrazol-4-yl]methanimine
CID 145991354
5-(3-(2-(4-chlorophenoxy) ethoxy)phenyl)-1-methyl-1H-pyrazole
CID 138471333
[5-(4-Chlorophenoxy)-1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]methanol
CID 2773826

Frequently Asked Questions

What is the IUPAC name of (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine?
The IUPAC name of (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine (CID 14300835) is (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine.
What is the SMILES notation for (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine?
The canonical SMILES for (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine is Cc1nn(C)c(Oc2ccc(Cl)cc2)c1/C=N/OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine?
The InChIKey is FHSXBSFPUPCYGM-OPEKNORGSA-N. The full InChI is InChI=1S/C20H17ClF3N3O2/c1-13-18(19(27(2)26-13)29-17-9-7-16(21)8-10-17)11-25-28-12-14-3-5-15(6-4-14)20(22,23)24/h3-11H,12H2,1-2H3/b25-11+.
What are the key properties of (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine?
(E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine has a molecular weight of 423.82 g/mol, XLogP of 5.74, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[5-(4-chlorophenoxy)-1,3-dimethylpyrazol-4-yl]-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine is sourced from PubChem (CID 14300835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).