4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one

C15H25BrN4O — CID 114445508

IUPAC4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
SMILESCNCCC1CCN(c2cnn(C(C)C)c(=O)c2Br)CC1
InChIInChI=1S/C15H25BrN4O/c1-11(2)20-15(21)14(16)13(10-18-20)19-8-5-12(6-9-19)4-7-17-3/h10-12,17H,4-9H2,1-3H3
InChIKeyRHSTYTYKGNMHCD-UHFFFAOYSA-N
MW357.30 g/mol
LogP2.41
Rot. Bonds5

About 4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one (PubChem CID 114445508) has the molecular formula C15H25BrN4O and a molecular weight of 357.30 g/mol. Its IUPAC name is 4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
PubChem CID114445508
Molecular FormulaC15H25BrN4O
Molecular Weight357.30 g/mol
Exact Mass356.12
IUPAC Name4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
SMILESCNCCC1CCN(c2cnn(C(C)C)c(=O)c2Br)CC1
InChIInChI=1S/C15H25BrN4O/c1-11(2)20-15(21)14(16)13(10-18-20)19-8-5-12(6-9-19)4-7-17-3/h10-12,17H,4-9H2,1-3H3
InChIKeyRHSTYTYKGNMHCD-UHFFFAOYSA-N
XLogP2.41
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one
CID 114446623
4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 104977432
2-[1-(3-bromo-4-pyridinyl)piperidin-4-yl]-N-methylethanamine
CID 113452072
5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
CID 114445498
4-bromo-5-(1,4-diazepan-1-yl)-2-propan-2-ylpyridazin-3-one
CID 114430958
4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one
CID 114443681
4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444913
4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 114446257
5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114445476
N-methyl-2-[1-[(2-propan-2-ylpyrazol-3-yl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 120843546
4-bromo-5-(2,2-dimethylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114434796
4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114434924

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one (CID 114445508) is 4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one is CNCCC1CCN(c2cnn(C(C)C)c(=O)c2Br)CC1.
What is the InChIKey of 4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one?
The InChIKey is RHSTYTYKGNMHCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN4O/c1-11(2)20-15(21)14(16)13(10-18-20)19-8-5-12(6-9-19)4-7-17-3/h10-12,17H,4-9H2,1-3H3.
What are the key properties of 4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one has a molecular weight of 357.30 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114445508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).