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

C11H13F3N4O2 — CID 47143847

IUPAC3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)7-17-3-5-18(6-4-17)10(20)8-1-2-9(19)16-15-8/h1-2H,3-7H2,(H,16,19)
InChIKeyCRYDLKSCKGERNA-UHFFFAOYSA-N
MW290.24 g/mol
LogP0.09
Rot. Bonds2

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

3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one (PubChem CID 47143847) has the molecular formula C11H13F3N4O2 and a molecular weight of 290.24 g/mol. Its IUPAC name is 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
PubChem CID47143847
Molecular FormulaC11H13F3N4O2
Molecular Weight290.24 g/mol
Exact Mass290.10
IUPAC Name3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one
SMILESO=C(c1ccc(=O)[nH]n1)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C11H13F3N4O2/c12-11(13,14)7-17-3-5-18(6-4-17)10(20)8-1-2-9(19)16-15-8/h1-2H,3-7H2,(H,16,19)
InChIKeyCRYDLKSCKGERNA-UHFFFAOYSA-N
XLogP0.09
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.24
LogP ≤ 50.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one?
The IUPAC name of 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one (CID 47143847) is 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one.
What is the SMILES notation for 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one?
The canonical SMILES for 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one is O=C(c1ccc(=O)[nH]n1)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one?
The InChIKey is CRYDLKSCKGERNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13F3N4O2/c12-11(13,14)7-17-3-5-18(6-4-17)10(20)8-1-2-9(19)16-15-8/h1-2H,3-7H2,(H,16,19).
What are the key properties of 3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one?
3-[4-(2,2,2-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one has a molecular weight of 290.24 g/mol, XLogP of 0.09, 2 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-trifluoroethyl)piperazine-1-carbonyl]-1H-pyridazin-6-one is sourced from PubChem (CID 47143847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).