4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one

C11H17BrN4O — CID 114430996

IUPAC4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one
SMILESCCn1ncc(N2CCCNCC2)c(Br)c1=O
InChIInChI=1S/C11H17BrN4O/c1-2-16-11(17)10(12)9(8-14-16)15-6-3-4-13-5-7-15/h8,13H,2-7H2,1H3
InChIKeyMXQSZJGCTQPRLN-UHFFFAOYSA-N
MW301.19 g/mol
LogP0.83
Rot. Bonds2

About 4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one

4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one (PubChem CID 114430996) has the molecular formula C11H17BrN4O and a molecular weight of 301.19 g/mol. Its IUPAC name is 4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one
PubChem CID114430996
Molecular FormulaC11H17BrN4O
Molecular Weight301.19 g/mol
Exact Mass300.06
IUPAC Name4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one
SMILESCCn1ncc(N2CCCNCC2)c(Br)c1=O
InChIInChI=1S/C11H17BrN4O/c1-2-16-11(17)10(12)9(8-14-16)15-6-3-4-13-5-7-15/h8,13H,2-7H2,1H3
InChIKeyMXQSZJGCTQPRLN-UHFFFAOYSA-N
XLogP0.83
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.19
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one
CID 114430958
4-bromo-2-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-one
CID 104976047
4-chloro-5-(1,4-diazepan-1-yl)-2-(2-methylpropyl)pyridazin-3-one
CID 114430967
4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one
CID 114443681
5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-ethylpyridazin-3-one
CID 114443647
4,5-dibromo-2-ethylpyridazin-3-one
CID 10660506
4-bromo-2-ethyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one
CID 114444871
3-amino-1-(5-bromo-1-ethyl-6-oxopyridazin-4-yl)pyrrolidine-3-carboxylic acid
CID 107325395
4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one
CID 114446954
4-bromo-2-(2-hydroxyethyl)-5-(3-methylpiperazin-1-yl)pyridazin-3-one
CID 114445774
4-bromo-2-methyl-5-piperidin-1-ylpyridazin-3-one
CID 28693448
1-(6-bromo-5-ethyl-3-pyridinyl)-1,4-diazepane
CID 54223601

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one (CID 114430996) is 4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one is CCn1ncc(N2CCCNCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one?
The InChIKey is MXQSZJGCTQPRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN4O/c1-2-16-11(17)10(12)9(8-14-16)15-6-3-4-13-5-7-15/h8,13H,2-7H2,1H3.
What are the key properties of 4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one?
4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one has a molecular weight of 301.19 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one is sourced from PubChem (CID 114430996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).