4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one

C13H15F3N4O — CID 91054821

IUPAC4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one
SMILESCC(=CC(F)(F)F)C(=O)N1CCN(c2cccnn2)CC1
InChIInChI=1S/C13H15F3N4O/c1-10(9-13(14,15)16)12(21)20-7-5-19(6-8-20)11-3-2-4-17-18-11/h2-4,9H,5-8H2,1H3
InChIKeyIBQZAXKXFZSBEC-UHFFFAOYSA-N
MW300.28 g/mol
LogP1.63
Rot. Bonds2

About 4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one

4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one (PubChem CID 91054821) has the molecular formula C13H15F3N4O and a molecular weight of 300.28 g/mol. Its IUPAC name is 4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one
PubChem CID91054821
Molecular FormulaC13H15F3N4O
Molecular Weight300.28 g/mol
Exact Mass300.12
IUPAC Name4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one
SMILESCC(=CC(F)(F)F)C(=O)N1CCN(c2cccnn2)CC1
InChIInChI=1S/C13H15F3N4O/c1-10(9-13(14,15)16)12(21)20-7-5-19(6-8-20)11-3-2-4-17-18-11/h2-4,9H,5-8H2,1H3
InChIKeyIBQZAXKXFZSBEC-UHFFFAOYSA-N
XLogP1.63
TPSA49.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-(5-(Dimethylamino)pyridazin-3-yl)piperazin-1-yl)propan-1-one
CID 71807485
1-{4-[5-(Dimethylamino)pyridazin-3-YL]piperazin-1-YL}-2-methylpropan-1-one
CID 71807486
(4-Methylpiperazin-1-yl)-(1-pyridazin-3-ylpiperidin-4-yl)methanone
CID 95826552
1-[4-(1-Pyridazin-3-ylpyrrolidine-3-carbonyl)piperazin-1-yl]ethanone
CID 110257965
(4-Methylpiperazin-1-yl)-(1-pyridazin-3-ylpyrrolidin-3-yl)methanone
CID 118740209
Tert-butyl 4-pyridazin-3-ylpiperazine-1-carboxylate
CID 21925497
1-(4-(6-(Diethylamino)pyridazin-3-yl)piperazin-1-yl)ethanone
CID 49670213
(2S)-4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)butan-1-one
CID 68641409
4-(5-Trifluoromethyl-pyridazin-3-yl)-piperazine-1-carboxylic acid tert-butyl ester
CID 69038776
3-(4-Methylpiperazin-1-yl)-5-(trifluoromethyl)pyridazine
CID 70812437
3-(3,4-Dimethylpiperazin-1-yl)-5-(trifluoromethyl)pyridazine
CID 70812916
4,4,4-Trifluoro-3-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one
CID 91549959

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one?
The IUPAC name of 4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one (CID 91054821) is 4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one.
What is the SMILES notation for 4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one?
The canonical SMILES for 4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one is CC(=CC(F)(F)F)C(=O)N1CCN(c2cccnn2)CC1.
What is the InChIKey of 4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one?
The InChIKey is IBQZAXKXFZSBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3N4O/c1-10(9-13(14,15)16)12(21)20-7-5-19(6-8-20)11-3-2-4-17-18-11/h2-4,9H,5-8H2,1H3.
What are the key properties of 4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one?
4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one has a molecular weight of 300.28 g/mol, XLogP of 1.63, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-2-methyl-1-(4-pyridazin-3-ylpiperazin-1-yl)but-2-en-1-one is sourced from PubChem (CID 91054821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).