4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one

C15H23BrN4O2 — CID 133349467

IUPAC4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCCC2CN2CCCC2CO)c(Br)c1=O
InChIInChI=1S/C15H23BrN4O2/c1-18-15(22)14(16)13(8-17-18)20-7-3-4-11(20)9-19-6-2-5-12(19)10-21/h8,11-12,21H,2-7,9-10H2,1H3
InChIKeyGNYQUAATSBPGAG-UHFFFAOYSA-N
MW371.28 g/mol
LogP0.97
Rot. Bonds4

About 4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one

4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one (PubChem CID 133349467) has the molecular formula C15H23BrN4O2 and a molecular weight of 371.28 g/mol. Its IUPAC name is 4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
PubChem CID133349467
Molecular FormulaC15H23BrN4O2
Molecular Weight371.28 g/mol
Exact Mass370.10
IUPAC Name4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCCC2CN2CCCC2CO)c(Br)c1=O
InChIInChI=1S/C15H23BrN4O2/c1-18-15(22)14(16)13(8-17-18)20-7-3-4-11(20)9-19-6-2-5-12(19)10-21/h8,11-12,21H,2-7,9-10H2,1H3
InChIKeyGNYQUAATSBPGAG-UHFFFAOYSA-N
XLogP0.97
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.28
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one (CID 133349467) is 4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one is Cn1ncc(N2CCCC2CN2CCCC2CO)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
The InChIKey is GNYQUAATSBPGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN4O2/c1-18-15(22)14(16)13(8-17-18)20-7-3-4-11(20)9-19-6-2-5-12(19)10-21/h8,11-12,21H,2-7,9-10H2,1H3.
What are the key properties of 4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one?
4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one has a molecular weight of 371.28 g/mol, XLogP of 0.97, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one is sourced from PubChem (CID 133349467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).