5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one

C17H22ClN5O — CID 142546607

IUPAC5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one
SMILESCCc1ncccc1CN1CCN(c2cn[nH]c(=O)c2Cl)C(C)C1
InChIInChI=1S/C17H22ClN5O/c1-3-14-13(5-4-6-19-14)11-22-7-8-23(12(2)10-22)15-9-20-21-17(24)16(15)18/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H,21,24)
InChIKeyFLUYFPBAYROSGR-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.09
Rot. Bonds4

About 5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one

5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 142546607) has the molecular formula C17H22ClN5O and a molecular weight of 347.85 g/mol. Its IUPAC name is 5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one
PubChem CID142546607
Molecular FormulaC17H22ClN5O
Molecular Weight347.85 g/mol
Exact Mass347.15
IUPAC Name5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one
SMILESCCc1ncccc1CN1CCN(c2cn[nH]c(=O)c2Cl)C(C)C1
InChIInChI=1S/C17H22ClN5O/c1-3-14-13(5-4-6-19-14)11-22-7-8-23(12(2)10-22)15-9-20-21-17(24)16(15)18/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H,21,24)
InChIKeyFLUYFPBAYROSGR-UHFFFAOYSA-N
XLogP2.09
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one (CID 142546607) is 5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one is CCc1ncccc1CN1CCN(c2cn[nH]c(=O)c2Cl)C(C)C1.
What is the InChIKey of 5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is FLUYFPBAYROSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O/c1-3-14-13(5-4-6-19-14)11-22-7-8-23(12(2)10-22)15-9-20-21-17(24)16(15)18/h4-6,9,12H,3,7-8,10-11H2,1-2H3,(H,21,24).
What are the key properties of 5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 347.85 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-[4-[(2-ethyl-3-pyridinyl)methyl]-2-methylpiperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 142546607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).