(3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one

C10H11F3N2O — CID 176689740

IUPAC(3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one
SMILESC=C/C(=C1/C(=O)NC=CN1CC)C(F)(F)F
InChIInChI=1S/C10H11F3N2O/c1-3-7(10(11,12)13)8-9(16)14-5-6-15(8)4-2/h3,5-6H,1,4H2,2H3,(H,14,16)/b8-7+
InChIKeyIWSOKSURMTYQTR-BQYQJAHWSA-N
MW232.20 g/mol
LogP1.91
Rot. Bonds2

About (3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one

(3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one (PubChem CID 176689740) has the molecular formula C10H11F3N2O and a molecular weight of 232.20 g/mol. Its IUPAC name is (3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one.

Molecular Properties

Compound Name(3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one
PubChem CID176689740
Molecular FormulaC10H11F3N2O
Molecular Weight232.20 g/mol
Exact Mass232.08
IUPAC Name(3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one
SMILESC=C/C(=C1/C(=O)NC=CN1CC)C(F)(F)F
InChIInChI=1S/C10H11F3N2O/c1-3-7(10(11,12)13)8-9(16)14-5-6-15(8)4-2/h3,5-6H,1,4H2,2H3,(H,14,16)/b8-7+
InChIKeyIWSOKSURMTYQTR-BQYQJAHWSA-N
XLogP1.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(2-Oxo-5-(trifluoromethyl)-1,2-dihydropyridin-3-yl)acetamide
CID 47137243
3-Amino-4-methylpyridin-2-ol
CID 18672168
3-Amino-1,4-dimethyl-1,2-dihydropyridin-2-one
CID 71755629
2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]-N-propan-2-ylacetamide
CID 7633456
2-[acetyl(methyl)amino]-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetamide
CID 47249058
2-amino-N-[2-oxo-5-(trifluoromethyl)-1H-pyridin-3-yl]acetamide
CID 72046371
3-Amino-4-trifluoromethyl-2-pyridinone
CID 19065070
3-Amino-1-ethyl-5-(trifluoromethyl)pyridin-2-one
CID 84008555
N-methyl-2-oxo-2-[4-(trifluoromethyl)-2H-pyridin-1-yl]acetamide
CID 118697720
1-Ethyl-3-(methylamino)-6-(trifluoromethyl)pyridin-2-one
CID 118865132
1-Methyl-3-(methylamino)-6-(trifluoromethyl)pyridin-2-one
CID 118865145
4-Amino-1-ethyl-3-(methylamino)-6-(trifluoromethyl)pyridin-2-one
CID 118865158

Frequently Asked Questions

What is the IUPAC name of (3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one?
The IUPAC name of (3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one (CID 176689740) is (3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one.
What is the SMILES notation for (3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one?
The canonical SMILES for (3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one is C=C/C(=C1/C(=O)NC=CN1CC)C(F)(F)F.
What is the InChIKey of (3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one?
The InChIKey is IWSOKSURMTYQTR-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H11F3N2O/c1-3-7(10(11,12)13)8-9(16)14-5-6-15(8)4-2/h3,5-6H,1,4H2,2H3,(H,14,16)/b8-7+.
What are the key properties of (3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one?
(3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one has a molecular weight of 232.20 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-ethyl-3-(1,1,1-trifluorobut-3-en-2-ylidene)-1H-pyrazin-2-one is sourced from PubChem (CID 176689740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).