(Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine

C10H11F3N4 — CID 137286927

IUPAC(Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine
SMILESC=N/C(C)=C\C(=N/C)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C10H11F3N4/c1-6(14-2)4-7(15-3)8-5-9(17-16-8)10(11,12)13/h4-5H,2H2,1,3H3,(H,16,17)/b6-4-,15-7+
InChIKeyBWOAAXPKAWHOGL-QUGKNYOSSA-N
MW244.22 g/mol
LogP2.45
Rot. Bonds3

About (Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine

(Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine (PubChem CID 137286927) has the molecular formula C10H11F3N4 and a molecular weight of 244.22 g/mol. Its IUPAC name is (Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine.

Molecular Properties

Compound Name(Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine
PubChem CID137286927
Molecular FormulaC10H11F3N4
Molecular Weight244.22 g/mol
Exact Mass244.09
IUPAC Name(Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine
SMILESC=N/C(C)=C\C(=N/C)c1cc(C(F)(F)F)[nH]n1
InChIInChI=1S/C10H11F3N4/c1-6(14-2)4-7(15-3)8-5-9(17-16-8)10(11,12)13/h4-5H,2H2,1,3H3,(H,16,17)/b6-4-,15-7+
InChIKeyBWOAAXPKAWHOGL-QUGKNYOSSA-N
XLogP2.45
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.22
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine?
The IUPAC name of (Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine (CID 137286927) is (Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine.
What is the SMILES notation for (Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine?
The canonical SMILES for (Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine is C=N/C(C)=C\C(=N/C)c1cc(C(F)(F)F)[nH]n1.
What is the InChIKey of (Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine?
The InChIKey is BWOAAXPKAWHOGL-QUGKNYOSSA-N. The full InChI is InChI=1S/C10H11F3N4/c1-6(14-2)4-7(15-3)8-5-9(17-16-8)10(11,12)13/h4-5H,2H2,1,3H3,(H,16,17)/b6-4-,15-7+.
What are the key properties of (Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine?
(Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine has a molecular weight of 244.22 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N-methyl-3-N-methylidene-1-[5-(trifluoromethyl)-1H-pyrazol-3-yl]but-2-ene-1,3-diimine is sourced from PubChem (CID 137286927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).