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

C20H18F3N3O2 — CID 14300833

IUPAC(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine
SMILESCc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O2/c1-14-18(19(26(2)25-14)28-17-6-4-3-5-7-17)12-24-27-13-15-8-10-16(11-9-15)20(21,22)23/h3-12H,13H2,1-2H3/b24-12+
InChIKeyJGDWRTDVYYLOEZ-WYMPLXKRSA-N
MW389.38 g/mol
LogP5.09
Rot. Bonds6

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

(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine (PubChem CID 14300833) has the molecular formula C20H18F3N3O2 and a molecular weight of 389.38 g/mol. Its IUPAC name is (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine.

Molecular Properties

Compound Name(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine
PubChem CID14300833
Molecular FormulaC20H18F3N3O2
Molecular Weight389.38 g/mol
Exact Mass389.14
IUPAC Name(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine
SMILESCc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H18F3N3O2/c1-14-18(19(26(2)25-14)28-17-6-4-3-5-7-17)12-24-27-13-15-8-10-16(11-9-15)20(21,22)23/h3-12H,13H2,1-2H3/b24-12+
InChIKeyJGDWRTDVYYLOEZ-WYMPLXKRSA-N
XLogP5.09
TPSA48.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.38
LogP ≤ 55.09
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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Frequently Asked Questions

What is the IUPAC name of (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine?
The IUPAC name of (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine (CID 14300833) is (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine.
What is the SMILES notation for (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine?
The canonical SMILES for (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine is Cc1nn(C)c(Oc2ccccc2)c1/C=N/OCc1ccc(C(F)(F)F)cc1.
What is the InChIKey of (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine?
The InChIKey is JGDWRTDVYYLOEZ-WYMPLXKRSA-N. The full InChI is InChI=1S/C20H18F3N3O2/c1-14-18(19(26(2)25-14)28-17-6-4-3-5-7-17)12-24-27-13-15-8-10-16(11-9-15)20(21,22)23/h3-12H,13H2,1-2H3/b24-12+.
What are the key properties of (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine?
(E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine has a molecular weight of 389.38 g/mol, XLogP of 5.09, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(1,3-dimethyl-5-phenoxypyrazol-4-yl)-N-[[4-(trifluoromethyl)phenyl]methoxy]methanimine is sourced from PubChem (CID 14300833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).