4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one

C14H24BrN5O — CID 114444002

IUPAC4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one
SMILESCC(C)Cn1ncc(NCCN2CCNCC2)c(Br)c1=O
InChIInChI=1S/C14H24BrN5O/c1-11(2)10-20-14(21)13(15)12(9-18-20)17-5-8-19-6-3-16-4-7-19/h9,11,16-17H,3-8,10H2,1-2H3
InChIKeyNUOBCXBCZJCQRN-UHFFFAOYSA-N
MW358.28 g/mol
LogP0.98
Rot. Bonds6

About 4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one

4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one (PubChem CID 114444002) has the molecular formula C14H24BrN5O and a molecular weight of 358.28 g/mol. Its IUPAC name is 4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one
PubChem CID114444002
Molecular FormulaC14H24BrN5O
Molecular Weight358.28 g/mol
Exact Mass357.12
IUPAC Name4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one
SMILESCC(C)Cn1ncc(NCCN2CCNCC2)c(Br)c1=O
InChIInChI=1S/C14H24BrN5O/c1-11(2)10-20-14(21)13(15)12(9-18-20)17-5-8-19-6-3-16-4-7-19/h9,11,16-17H,3-8,10H2,1-2H3
InChIKeyNUOBCXBCZJCQRN-UHFFFAOYSA-N
XLogP0.98
TPSA62.19 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.28
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-(2-methylpropyl)-5-(2-pyrrolidin-3-ylethylamino)pyridazin-3-one
CID 114445066
4-bromo-5-(4-methylpentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114434648
4-bromo-2-(2-methylpropyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one
CID 114445044
4-bromo-5-(2-imidazol-1-ylethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114435124
4-bromo-5-[2-(cyclopenten-1-yl)ethylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 106177626
4-bromo-5-(4-hydroxypentylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 106136743
4-bromo-5-(2-piperidin-1-ylethylamino)-2-propylpyridazin-3-one
CID 114436057
4-bromo-5-(2-ethoxyethylamino)-2-(2-methylpropyl)pyridazin-3-one
CID 114433703
4-bromo-2-ethyl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325882
4-bromo-2-(2-methylpropyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435149
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114434164

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one (CID 114444002) is 4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one is CC(C)Cn1ncc(NCCN2CCNCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one?
The InChIKey is NUOBCXBCZJCQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24BrN5O/c1-11(2)10-20-14(21)13(15)12(9-18-20)17-5-8-19-6-3-16-4-7-19/h9,11,16-17H,3-8,10H2,1-2H3.
What are the key properties of 4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one?
4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one has a molecular weight of 358.28 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-methylpropyl)-5-(2-piperazin-1-ylethylamino)pyridazin-3-one is sourced from PubChem (CID 114444002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).