(E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine

C10H11F3N4O — CID 137286928

IUPAC(E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine
SMILESC=N/C(=C\C(=N/C)c1cc(C(F)(F)F)[nH]n1)OC
InChIInChI=1S/C10H11F3N4O/c1-14-6(5-9(15-2)18-3)7-4-8(17-16-7)10(11,12)13/h4-5H,2H2,1,3H3,(H,16,17)/b9-5+,14-6+
InChIKeyYQGZVMBSZOEHGB-ADKMWWLWSA-N
MW260.22 g/mol
LogP2.04
Rot. Bonds4

About (E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine

(E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine (PubChem CID 137286928) has the molecular formula C10H11F3N4O and a molecular weight of 260.22 g/mol. Its IUPAC name is (E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine.

Molecular Properties

Compound Name(E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine
PubChem CID137286928
Molecular FormulaC10H11F3N4O
Molecular Weight260.22 g/mol
Exact Mass260.09
IUPAC Name(E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine
SMILESC=N/C(=C\C(=N/C)c1cc(C(F)(F)F)[nH]n1)OC
InChIInChI=1S/C10H11F3N4O/c1-14-6(5-9(15-2)18-3)7-4-8(17-16-7)10(11,12)13/h4-5H,2H2,1,3H3,(H,16,17)/b9-5+,14-6+
InChIKeyYQGZVMBSZOEHGB-ADKMWWLWSA-N
XLogP2.04
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine?
The IUPAC name of (E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine (CID 137286928) is (E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine.
What is the SMILES notation for (E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine?
The canonical SMILES for (E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine is C=N/C(=C\C(=N/C)c1cc(C(F)(F)F)[nH]n1)OC.
What is the InChIKey of (E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine?
The InChIKey is YQGZVMBSZOEHGB-ADKMWWLWSA-N. The full InChI is InChI=1S/C10H11F3N4O/c1-14-6(5-9(15-2)18-3)7-4-8(17-16-7)10(11,12)13/h4-5H,2H2,1,3H3,(H,16,17)/b9-5+,14-6+.
What are the key properties of (E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine?
(E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine has a molecular weight of 260.22 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-methoxy-N-methyl-N'-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]prop-2-ene-1,3-diimine is sourced from PubChem (CID 137286928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).