4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one

C14H21BrN4O2 — CID 133303289

IUPAC4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCN(C(=O)C(C)(C)C)CC2)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O2/c1-14(2,3)13(21)19-7-5-18(6-8-19)10-9-16-17(4)12(20)11(10)15/h9H,5-8H2,1-4H3
InChIKeyHZLRUVDGOYMOCZ-UHFFFAOYSA-N
MW357.25 g/mol
LogP1.24
Rot. Bonds1

About 4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one

4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one (PubChem CID 133303289) has the molecular formula C14H21BrN4O2 and a molecular weight of 357.25 g/mol. Its IUPAC name is 4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one
PubChem CID133303289
Molecular FormulaC14H21BrN4O2
Molecular Weight357.25 g/mol
Exact Mass356.08
IUPAC Name4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCN(C(=O)C(C)(C)C)CC2)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O2/c1-14(2,3)13(21)19-7-5-18(6-8-19)10-9-16-17(4)12(20)11(10)15/h9H,5-8H2,1-4H3
InChIKeyHZLRUVDGOYMOCZ-UHFFFAOYSA-N
XLogP1.24
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.25
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 133303562
4-bromo-2-methyl-5-piperidin-1-ylpyridazin-3-one
CID 28693448
4-bromo-5-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303260
4-bromo-2-methyl-5-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 133303451
4-bromo-5-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303219
4-bromo-2-methyl-5-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]pyridazin-3-one
CID 133302857
4-bromo-5-[4-(3-methoxybenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303256
1-[4-(3-chloro-4-pyridinyl)piperazin-1-yl]-2,2-dimethylpropan-1-one
CID 133335378
5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
CID 114445498
4-bromo-5-[4-(3-methoxy-4-methylbenzoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303607
4-chloro-2-(4-chlorophenyl)-5-[4-(2,2-dimethylpropanoyl)-1,4-diazepan-1-yl]pyridazin-3-one
CID 133355006
5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one
CID 133344368

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one (CID 133303289) is 4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CCN(C(=O)C(C)(C)C)CC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is HZLRUVDGOYMOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O2/c1-14(2,3)13(21)19-7-5-18(6-8-19)10-9-16-17(4)12(20)11(10)15/h9H,5-8H2,1-4H3.
What are the key properties of 4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one?
4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 357.25 g/mol, XLogP of 1.24, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 133303289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).