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

C18H24ClN5O — CID 138472244

IUPAC5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCC(C)Cc1ncccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C18H24ClN5O/c1-13(2)10-15-14(4-3-5-20-15)12-23-6-8-24(9-7-23)16-11-21-22-18(25)17(16)19/h3-5,11,13H,6-10,12H2,1-2H3,(H,22,25)
InChIKeyBRRHKNZAOHCWOY-UHFFFAOYSA-N
MW361.88 g/mol
LogP2.34
Rot. Bonds5

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

5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (PubChem CID 138472244) has the molecular formula C18H24ClN5O and a molecular weight of 361.88 g/mol. Its IUPAC name is 5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
PubChem CID138472244
Molecular FormulaC18H24ClN5O
Molecular Weight361.88 g/mol
Exact Mass361.17
IUPAC Name5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one
SMILESCC(C)Cc1ncccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1
InChIInChI=1S/C18H24ClN5O/c1-13(2)10-15-14(4-3-5-20-15)12-23-6-8-24(9-7-23)16-11-21-22-18(25)17(16)19/h3-5,11,13H,6-10,12H2,1-2H3,(H,22,25)
InChIKeyBRRHKNZAOHCWOY-UHFFFAOYSA-N
XLogP2.34
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.88
LogP ≤ 52.34
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-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one (CID 138472244) is 5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is CC(C)Cc1ncccc1CN1CCN(c2cn[nH]c(=O)c2Cl)CC1.
What is the InChIKey of 5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
The InChIKey is BRRHKNZAOHCWOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN5O/c1-13(2)10-15-14(4-3-5-20-15)12-23-6-8-24(9-7-23)16-11-21-22-18(25)17(16)19/h3-5,11,13H,6-10,12H2,1-2H3,(H,22,25).
What are the key properties of 5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one?
5-chloro-4-[4-[[2-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one has a molecular weight of 361.88 g/mol, XLogP of 2.34, 5 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-(2-methylpropyl)-3-pyridinyl]methyl]piperazin-1-yl]-1H-pyridazin-6-one is sourced from PubChem (CID 138472244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).