5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one

C16H23BrN4O — CID 133344368

IUPAC5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCN(C3CC4CCC3C4)CC2)c(Br)c1=O
InChIInChI=1S/C16H23BrN4O/c1-19-16(22)15(17)14(10-18-19)21-6-4-20(5-7-21)13-9-11-2-3-12(13)8-11/h10-13H,2-9H2,1H3
InChIKeyCYUNDVXGEDWYJT-UHFFFAOYSA-N
MW367.29 g/mol
LogP1.85
Rot. Bonds2

About 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one

5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one (PubChem CID 133344368) has the molecular formula C16H23BrN4O and a molecular weight of 367.29 g/mol. Its IUPAC name is 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one
PubChem CID133344368
Molecular FormulaC16H23BrN4O
Molecular Weight367.29 g/mol
Exact Mass366.11
IUPAC Name5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCN(C3CC4CCC3C4)CC2)c(Br)c1=O
InChIInChI=1S/C16H23BrN4O/c1-19-16(22)15(17)14(10-18-19)21-6-4-20(5-7-21)13-9-11-2-3-12(13)8-11/h10-13H,2-9H2,1H3
InChIKeyCYUNDVXGEDWYJT-UHFFFAOYSA-N
XLogP1.85
TPSA41.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.29
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one?
The IUPAC name of 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one (CID 133344368) is 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one.
What is the SMILES notation for 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one?
The canonical SMILES for 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one is Cn1ncc(N2CCN(C3CC4CCC3C4)CC2)c(Br)c1=O.
What is the InChIKey of 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one?
The InChIKey is CYUNDVXGEDWYJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O/c1-19-16(22)15(17)14(10-18-19)21-6-4-20(5-7-21)13-9-11-2-3-12(13)8-11/h10-13H,2-9H2,1H3.
What are the key properties of 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one?
5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one has a molecular weight of 367.29 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(2-bicyclo[2.2.1]heptanyl)piperazin-1-yl]-4-bromo-2-methylpyridazin-3-one is sourced from PubChem (CID 133344368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).