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

C12H19BrN4O — CID 114430958

IUPAC4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(N2CCCNCC2)c(Br)c1=O
InChIInChI=1S/C12H19BrN4O/c1-9(2)17-12(18)11(13)10(8-15-17)16-6-3-4-14-5-7-16/h8-9,14H,3-7H2,1-2H3
InChIKeyCLUSMPGZJVHLDS-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.39
Rot. Bonds2

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

4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one (PubChem CID 114430958) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one
PubChem CID114430958
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(N2CCCNCC2)c(Br)c1=O
InChIInChI=1S/C12H19BrN4O/c1-9(2)17-12(18)11(13)10(8-15-17)16-6-3-4-14-5-7-16/h8-9,14H,3-7H2,1-2H3
InChIKeyCLUSMPGZJVHLDS-UHFFFAOYSA-N
XLogP1.39
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 104977432
4-bromo-5-(1,4-diazepan-1-yl)-2-ethylpyridazin-3-one
CID 114430996
1-(5-chloro-1-propan-2-ylpyrazol-4-yl)piperazine
CID 84792486
4-chloro-5-(1,4-diazepan-1-yl)-2-(2-methylpropyl)pyridazin-3-one
CID 114430967
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridazin-3-one
CID 114444493
4-bromo-2-methyl-5-piperidin-1-ylpyridazin-3-one
CID 28693448
4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one
CID 114446623
5-bromo-4-(1,4-diazepan-1-yl)-1H-pyrimidin-6-one
CID 136958157
5-[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 171999847
1-[2-bromo-4-(1-fluoroethyl)phenyl]-1,4-diazepane
CID 115053441
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 106362341

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one (CID 114430958) is 4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(N2CCCNCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one?
The InChIKey is CLUSMPGZJVHLDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-9(2)17-12(18)11(13)10(8-15-17)16-6-3-4-14-5-7-16/h8-9,14H,3-7H2,1-2H3.
What are the key properties of 4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one?
4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one has a molecular weight of 315.22 g/mol, XLogP of 1.39, 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-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114430958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).