5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one

C15H16F3N5O — CID 29149728

IUPAC5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one
SMILESO=c1cc(N2CCNCC2)cnn1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H16F3N5O/c16-15(17,18)13-2-1-11(8-20-13)10-23-14(24)7-12(9-21-23)22-5-3-19-4-6-22/h1-2,7-9,19H,3-6,10H2
InChIKeyWYUPCMNQVOALFZ-UHFFFAOYSA-N
MW339.32 g/mol
LogP1.12
Rot. Bonds3

About 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one

5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one (PubChem CID 29149728) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one.

Molecular Properties

Compound Name5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one
PubChem CID29149728
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one
SMILESO=c1cc(N2CCNCC2)cnn1Cc1ccc(C(F)(F)F)nc1
InChIInChI=1S/C15H16F3N5O/c16-15(17,18)13-2-1-11(8-20-13)10-23-14(24)7-12(9-21-23)22-5-3-19-4-6-22/h1-2,7-9,19H,3-6,10H2
InChIKeyWYUPCMNQVOALFZ-UHFFFAOYSA-N
XLogP1.12
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(2,2-Difluoro-2-pyridin-2-yl-ethylamino)-6-methyl-2-oxo-2H-pyrazin-1-yl]-N-(4-methyl-pyridin-2-ylmethyl)-acetamide
CID 9954289
(2-Methyl-pyridin-3-yl)-[4-(4,4,4-trifluoro-3-phenyl-but-2-enoyl)-piperazin-1-yl]-acetonitrile
CID 10409530
2-(2-methyl-3-pyridinyl)-2-[4-[(Z)-4,4,4-trifluoro-3-phenylbut-2-enoyl]piperazin-1-yl]acetonitrile
CID 10454455
7-Fluoro-1-[2-[4-[[6-(trifluoromethyl)pyridin-3-yl]methylamino]piperidin-1-yl]ethyl]-1,5-naphthyridin-2-one
CID 44194469
N-[[2-[[[2-[2-(dimethylamino)ethyl-ethylamino]-2-oxoethyl]amino]methyl]pyridin-4-yl]methyl]-2,2,2-trifluoroacetamide
CID 78426670
3-[3-(4-methylphenyl)-6-oxopyridazin-1(6H)-yl]-N-(pyridin-2-ylmethyl)propanamide
CID 3241660
6-(6-oxo-1H-pyridin-2-yl)-N-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]pyridine-3-carboxamide
CID 118736801
3-(4-methyl-1-piperazinyl)-N'-(2-pyridinylmethylene)propanohydrazide
CID 6898531
N'-(4-Fluorophenyl)-N-[2-(4-methylpiperazin-1-YL)-2-(pyridin-3-YL)ethyl]ethanediamide
CID 16017547
N-(pyridin-4-ylmethyl)-N'-[(E)-pyridin-2-ylmethylideneamino]oxamide
CID 9593466
5-chloro-4-[3-oxo-4-[[2-(trifluoromethyl)pyridin-3-yl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
CID 138484037
US10239861, Example 53
CID 121476445

Frequently Asked Questions

What is the IUPAC name of 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one?
The IUPAC name of 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one (CID 29149728) is 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one.
What is the SMILES notation for 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one?
The canonical SMILES for 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one is O=c1cc(N2CCNCC2)cnn1Cc1ccc(C(F)(F)F)nc1.
What is the InChIKey of 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one?
The InChIKey is WYUPCMNQVOALFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O/c16-15(17,18)13-2-1-11(8-20-13)10-23-14(24)7-12(9-21-23)22-5-3-19-4-6-22/h1-2,7-9,19H,3-6,10H2.
What are the key properties of 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one?
5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one has a molecular weight of 339.32 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-piperazin-1-yl-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]pyridazin-3-one is sourced from PubChem (CID 29149728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).