5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one

C17H16ClF3N4O2 — CID 138471816

IUPAC5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCC(c1ccccc1C(F)(F)F)N1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C17H16ClF3N4O2/c1-10(11-4-2-3-5-12(11)17(19,20)21)25-7-6-24(9-14(25)26)13-8-22-23-16(27)15(13)18/h2-5,8,10H,6-7,9H2,1H3,(H,23,27)
InChIKeyCCRGFXCYRKYMOY-UHFFFAOYSA-N
MW400.79 g/mol
LogP2.85
Rot. Bonds3

About 5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138471816) has the molecular formula C17H16ClF3N4O2 and a molecular weight of 400.79 g/mol. Its IUPAC name is 5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138471816
Molecular FormulaC17H16ClF3N4O2
Molecular Weight400.79 g/mol
Exact Mass400.09
IUPAC Name5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCC(c1ccccc1C(F)(F)F)N1CCN(c2cn[nH]c(=O)c2Cl)CC1=O
InChIInChI=1S/C17H16ClF3N4O2/c1-10(11-4-2-3-5-12(11)17(19,20)21)25-7-6-24(9-14(25)26)13-8-22-23-16(27)15(13)18/h2-5,8,10H,6-7,9H2,1H3,(H,23,27)
InChIKeyCCRGFXCYRKYMOY-UHFFFAOYSA-N
XLogP2.85
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.79
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 138471816) is 5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one is CC(c1ccccc1C(F)(F)F)N1CCN(c2cn[nH]c(=O)c2Cl)CC1=O.
What is the InChIKey of 5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is CCRGFXCYRKYMOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClF3N4O2/c1-10(11-4-2-3-5-12(11)17(19,20)21)25-7-6-24(9-14(25)26)13-8-22-23-16(27)15(13)18/h2-5,8,10H,6-7,9H2,1H3,(H,23,27).
What are the key properties of 5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 400.79 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[3-oxo-4-[1-[2-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138471816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).