5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one

C12H19BrN4O — CID 114445498

IUPAC5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC(CCN)CC2)c(Br)c1=O
InChIInChI=1S/C12H19BrN4O/c1-16-12(18)11(13)10(8-15-16)17-6-3-9(2-5-14)4-7-17/h8-9H,2-7,14H2,1H3
InChIKeyZLCAAMVDBVFPFS-UHFFFAOYSA-N
MW315.22 g/mol
LogP1.11
Rot. Bonds3

About 5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one

5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one (PubChem CID 114445498) has the molecular formula C12H19BrN4O and a molecular weight of 315.22 g/mol. Its IUPAC name is 5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
PubChem CID114445498
Molecular FormulaC12H19BrN4O
Molecular Weight315.22 g/mol
Exact Mass314.07
IUPAC Name5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCC(CCN)CC2)c(Br)c1=O
InChIInChI=1S/C12H19BrN4O/c1-16-12(18)11(13)10(8-15-16)17-6-3-9(2-5-14)4-7-17/h8-9H,2-7,14H2,1H3
InChIKeyZLCAAMVDBVFPFS-UHFFFAOYSA-N
XLogP1.11
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.22
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-methyl-5-piperidin-1-ylpyridazin-3-one
CID 28693448
4-bromo-5-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 133331956
4-chloro-5-[4-(hydroxymethyl)piperidin-1-yl]-2-methylpyridazin-3-one
CID 47281084
4-bromo-5-[4-(2,2-dimethylpropanoyl)piperazin-1-yl]-2-methylpyridazin-3-one
CID 133303289
1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 133302913
4-bromo-5-[4-[2-(methylamino)ethyl]piperidin-1-yl]-2-propan-2-ylpyridazin-3-one
CID 114445508
1-[4-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperazin-1-yl]-2-pyrrolidin-1-ylethane-1,2-dione
CID 133303562
5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
CID 103442526
4-bromo-2-methyl-5-[3-(triazol-1-ylmethyl)piperidin-1-yl]pyridazin-3-one
CID 127640043
5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one
CID 133344368
4-chloro-5-[(3S)-3-(hydroxymethyl)pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 129352579
4-bromo-2-methyl-5-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]pyridazin-3-one
CID 133303018

Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one (CID 114445498) is 5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one is Cn1ncc(N2CCC(CCN)CC2)c(Br)c1=O.
What is the InChIKey of 5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one?
The InChIKey is ZLCAAMVDBVFPFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O/c1-16-12(18)11(13)10(8-15-16)17-6-3-9(2-5-14)4-7-17/h8-9H,2-7,14H2,1H3.
What are the key properties of 5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one?
5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one has a molecular weight of 315.22 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-aminoethyl)piperidin-1-yl]-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 114445498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).