4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one

C12H19BrN4O — CID 104977432

IUPAC4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(N2CCN[C@@H](C)C2)c(Br)c1=O
InChIInChI=1S/C12H19BrN4O/c1-8(2)17-12(18)11(13)10(6-15-17)16-5-4-14-9(3)7-16/h6,8-9,14H,4-5,7H2,1-3H3/t9-/m0/s1
InChIKeyOABGAWXSFFMSNM-VIFPVBQESA-N
MW315.22 g/mol
LogP1.38
Rot. Bonds2

About 4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one (PubChem CID 104977432) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one
PubChem CID104977432
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(N2CCN[C@@H](C)C2)c(Br)c1=O
InChIInChI=1S/C12H19BrN4O/c1-8(2)17-12(18)11(13)10(6-15-17)16-5-4-14-9(3)7-16/h6,8-9,14H,4-5,7H2,1-3H3/t9-/m0/s1
InChIKeyOABGAWXSFFMSNM-VIFPVBQESA-N
XLogP1.38
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 ≤ 51.38
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-bromo-2-(2-hydroxyethyl)-5-(3-methylpiperazin-1-yl)pyridazin-3-one
CID 114445774
4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 114445508
4-bromo-5-[2-(methylaminomethyl)morpholin-4-yl]-2-propan-2-ylpyridazin-3-one
CID 114446623
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridazin-3-one
CID 114444493
4-chloro-5-[(3R)-3-methylpiperazin-1-yl]-2-(2-methylpropyl)pyridazin-3-one
CID 104976171
5-[5-(aminomethyl)-2-methylpiperidin-1-yl]-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114445476
(3S)-1-(3-bromo-4-pyridinyl)-3-methylpiperazine
CID 104977557
2-butyl-4-chloro-5-(3-methylpiperazin-1-yl)pyridazin-3-one
CID 114445759
[(3R)-3-methylpiperazin-1-yl]-[1-propan-2-yl-5-(trifluoromethyl)pyrazol-4-yl]methanone
CID 124591095
4-bromo-2-propan-2-yl-5-[propan-2-yl(pyrrolidin-2-ylmethyl)amino]pyridazin-3-one
CID 106618884

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one (CID 104977432) is 4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(N2CCN[C@@H](C)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one?
The InChIKey is OABGAWXSFFMSNM-VIFPVBQESA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-8(2)17-12(18)11(13)10(6-15-17)16-5-4-14-9(3)7-16/h6,8-9,14H,4-5,7H2,1-3H3/t9-/m0/s1.
What are the key properties of 4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one has a molecular weight of 315.22 g/mol, XLogP of 1.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(3S)-3-methylpiperazin-1-yl]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 104977432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).