3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one

C11H11F3N4O3 — CID 108533431

IUPAC3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H11F3N4O3/c12-11(13,14)10(21)18-5-3-17(4-6-18)9(20)7-1-2-8(19)16-15-7/h1-2H,3-6H2,(H,16,19)
InChIKeyBMZOUVKBJVDBPJ-UHFFFAOYSA-N
MW304.23 g/mol
LogP-0.38
Rot. Bonds1

About 3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one

3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 108533431) has the molecular formula C11H11F3N4O3 and a molecular weight of 304.23 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID108533431
Molecular FormulaC11H11F3N4O3
Molecular Weight304.23 g/mol
Exact Mass304.08
IUPAC Name3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCN(C(=O)C(F)(F)F)CC1
InChIInChI=1S/C11H11F3N4O3/c12-11(13,14)10(21)18-5-3-17(4-6-18)9(20)7-1-2-8(19)16-15-7/h1-2H,3-6H2,(H,16,19)
InChIKeyBMZOUVKBJVDBPJ-UHFFFAOYSA-N
XLogP-0.38
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.23
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-(pyridine-4-carbonyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110803019
3-[4-(6-oxo-1H-pyridin-3-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 110745900
3-[4-(cyclopentanecarbonyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 38390180
4-(6-oxo-1H-pyridazine-3-carbonyl)-N-propan-2-ylpiperazine-1-carboxamide
CID 110812163
3-[4-[bis(4-fluorophenyl)methyl]piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 8929352
3-[4-(3,5-dimethyl-1H-pyrazol-4-yl)piperazine-1-carbonyl]-1H-pyridazin-6-one
CID 90506344
3-[4-(dimethylamino)piperidine-1-carbonyl]-1H-pyridazin-6-one
CID 110483200
3-[4-(1H-pyrrole-3-carbonyl)-1,4-diazepane-1-carbonyl]-1H-pyridazin-6-one
CID 110816351
3-(4-pentanoylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 110800607
3-(4-propylpiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 103720325
3-(4-benzhydrylpiperazine-1-carbonyl)-1H-pyridazin-6-one
CID 2022751
3-(3,5-dimethylpiperidine-1-carbonyl)-1H-pyridazin-6-one
CID 5227998

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one (CID 108533431) is 3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCN(C(=O)C(F)(F)F)CC1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is BMZOUVKBJVDBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F3N4O3/c12-11(13,14)10(21)18-5-3-17(4-6-18)9(20)7-1-2-8(19)16-15-7/h1-2H,3-6H2,(H,16,19).
What are the key properties of 3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one?
3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 304.23 g/mol, XLogP of -0.38, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,2,2-trifluoroacetyl)piperazine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 108533431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).