methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate

C19H18F4N4O3 — CID 137026675

IUPACmethyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate
SMILESC=C(/C=C\C(=C/CF)C(F)(F)F)C(C(=O)OC)n1cc(-c2cc(=O)[nH]c(C)n2)cn1
InChIInChI=1S/C19H18F4N4O3/c1-11(4-5-14(6-7-20)19(21,22)23)17(18(29)30-3)27-10-13(9-24-27)15-8-16(28)26-12(2)25-15/h4-6,8-10,17H,1,7H2,2-3H3,(H,25,26,28)/b5-4-,14-6+
InChIKeyVWIKRJQWZZVNLZ-VLZWCJPISA-N
MW426.37 g/mol
LogP3.23
Rot. Bonds7

About methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate

methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate (PubChem CID 137026675) has the molecular formula C19H18F4N4O3 and a molecular weight of 426.37 g/mol. Its IUPAC name is methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate.

Molecular Properties

Compound Namemethyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate
PubChem CID137026675
Molecular FormulaC19H18F4N4O3
Molecular Weight426.37 g/mol
Exact Mass426.13
IUPAC Namemethyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate
SMILESC=C(/C=C\C(=C/CF)C(F)(F)F)C(C(=O)OC)n1cc(-c2cc(=O)[nH]c(C)n2)cn1
InChIInChI=1S/C19H18F4N4O3/c1-11(4-5-14(6-7-20)19(21,22)23)17(18(29)30-3)27-10-13(9-24-27)15-8-16(28)26-12(2)25-15/h4-6,8-10,17H,1,7H2,2-3H3,(H,25,26,28)/b5-4-,14-6+
InChIKeyVWIKRJQWZZVNLZ-VLZWCJPISA-N
XLogP3.23
TPSA89.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate?
The IUPAC name of methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate (CID 137026675) is methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate.
What is the SMILES notation for methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate?
The canonical SMILES for methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate is C=C(/C=C\C(=C/CF)C(F)(F)F)C(C(=O)OC)n1cc(-c2cc(=O)[nH]c(C)n2)cn1.
What is the InChIKey of methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate?
The InChIKey is VWIKRJQWZZVNLZ-VLZWCJPISA-N. The full InChI is InChI=1S/C19H18F4N4O3/c1-11(4-5-14(6-7-20)19(21,22)23)17(18(29)30-3)27-10-13(9-24-27)15-8-16(28)26-12(2)25-15/h4-6,8-10,17H,1,7H2,2-3H3,(H,25,26,28)/b5-4-,14-6+.
What are the key properties of methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate?
methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate has a molecular weight of 426.37 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4Z,6E)-8-fluoro-3-methylidene-2-[4-(2-methyl-6-oxo-1H-pyrimidin-4-yl)pyrazol-1-yl]-6-(trifluoromethyl)octa-4,6-dienoate is sourced from PubChem (CID 137026675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).