5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

C16H17ClF3N5O2 — CID 138472119

IUPAC5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(Cc3cccnc3C(O)C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C16H17ClF3N5O2/c17-12-11(8-22-23-15(12)27)25-6-4-24(5-7-25)9-10-2-1-3-21-13(10)14(26)16(18,19)20/h1-3,8,14,26H,4-7,9H2,(H,23,27)
InChIKeyXKSAZHIDWFLEIT-UHFFFAOYSA-N
MW403.79 g/mol
LogP1.74
Rot. Bonds4

About 5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138472119) has the molecular formula C16H17ClF3N5O2 and a molecular weight of 403.79 g/mol. Its IUPAC name is 5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138472119
Molecular FormulaC16H17ClF3N5O2
Molecular Weight403.79 g/mol
Exact Mass403.10
IUPAC Name5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(N2CCN(Cc3cccnc3C(O)C(F)(F)F)CC2)c1Cl
InChIInChI=1S/C16H17ClF3N5O2/c17-12-11(8-22-23-15(12)27)25-6-4-24(5-7-25)9-10-2-1-3-21-13(10)14(26)16(18,19)20/h1-3,8,14,26H,4-7,9H2,(H,23,27)
InChIKeyXKSAZHIDWFLEIT-UHFFFAOYSA-N
XLogP1.74
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.79
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138472244
5-chloro-4-[4-[(2-cyclopropyl-3-pyridinyl)methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138472251
5-chloro-4-[4-[[2-[(1S)-1-[(1R,2R)-2-[(1R)-1-[3-[[4-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperazin-1-yl]methyl]-2-pyridinyl]-2,2,2-trifluoroethyl]-2-pentylcyclobutyl]-2,2,2-trifluoroethyl]-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 174076643
5-chloro-4-[4-[(2-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 51103947
5-chloro-4-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 37101752
[4-[[4-[5-chloro-4-[4-[[2-[(1S)-1-hydroxyethyl]-3-pyridinyl]methyl]piperazin-1-yl]-6-oxopyridazin-1-yl]-2-methylphenyl]methyl]-1-(5-chloro-6-oxo-1H-pyridazin-4-yl)piperidin-4-yl] acetate
CID 138483937
5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one
CID 142546607
5-chloro-4-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-1H-pyridazin-6-one
CID 43037913
5-chloro-4-[4-(5-fluoropyrimidin-4-yl)piperazin-1-yl]-1H-pyridazin-6-one
CID 175651599
5-chloro-4-[3-[[2-(trifluoromethyl)phenyl]methyl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1H-pyridazin-6-one
CID 166929570
4-[3-[(1S)-1-amino-2,2,2-trifluoroethyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]-5-chloro-1H-pyridazin-6-one
CID 138471777
5-chloro-4-[4-(1-phenylpropyl)piperazin-1-yl]-1H-pyridazin-6-one
CID 138484098

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 138472119) is 5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is O=c1[nH]ncc(N2CCN(Cc3cccnc3C(O)C(F)(F)F)CC2)c1Cl.
What is the InChIKey of 5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is XKSAZHIDWFLEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClF3N5O2/c17-12-11(8-22-23-15(12)27)25-6-4-24(5-7-25)9-10-2-1-3-21-13(10)14(26)16(18,19)20/h1-3,8,14,26H,4-7,9H2,(H,23,27).
What are the key properties of 5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 403.79 g/mol, XLogP of 1.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[[2-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138472119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).