4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one

C14H21BrN4O — CID 114444873

IUPAC4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one
SMILESCn1ncc(N2CCCCC2C2CCCN2)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O/c1-18-14(20)13(15)12(9-17-18)19-8-3-2-6-11(19)10-5-4-7-16-10/h9-11,16H,2-8H2,1H3
InChIKeyZVKIITLTOUTKIU-UHFFFAOYSA-N
MW341.25 g/mol
LogP1.65
Rot. Bonds2

About 4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one

4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one (PubChem CID 114444873) has the molecular formula C14H21BrN4O and a molecular weight of 341.25 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one
PubChem CID114444873
Molecular FormulaC14H21BrN4O
Molecular Weight341.25 g/mol
Exact Mass340.09
IUPAC Name4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one
SMILESCn1ncc(N2CCCCC2C2CCCN2)c(Br)c1=O
InChIInChI=1S/C14H21BrN4O/c1-18-14(20)13(15)12(9-17-18)19-8-3-2-6-11(19)10-5-4-7-16-10/h9-11,16H,2-8H2,1H3
InChIKeyZVKIITLTOUTKIU-UHFFFAOYSA-N
XLogP1.65
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-ethyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one
CID 114444871
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridazin-3-one
CID 114444493
4-bromo-2-methyl-5-piperidin-1-ylpyridazin-3-one
CID 28693448
3-bromo-4-(2-pyrrolidin-2-ylpyrrolidin-1-yl)pyridine
CID 104777419
1-(4-bromo-2-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 63254283
4-bromo-5-[2-[[2-(hydroxymethyl)pyrrolidin-1-yl]methyl]pyrrolidin-1-yl]-2-methylpyridazin-3-one
CID 133349467
1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxamide
CID 133302913
1-(2-bromo-4-nitrophenyl)-2-pyrrolidin-2-ylpyrrolidine
CID 62274794
2-(2-pyrrolidin-2-ylpiperidin-1-yl)benzamide
CID 63254765
1-(2-methyl-5-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 63254369
5-[2-(aminomethyl)-4-methylpiperidin-1-yl]-4-bromo-2-methylpyridazin-3-one
CID 103442526
methyl (3S)-1-(5-bromo-1-methyl-6-oxopyridazin-4-yl)piperidine-3-carboxylate
CID 133326755

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one (CID 114444873) is 4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one is Cn1ncc(N2CCCCC2C2CCCN2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one?
The InChIKey is ZVKIITLTOUTKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrN4O/c1-18-14(20)13(15)12(9-17-18)19-8-3-2-6-11(19)10-5-4-7-16-10/h9-11,16H,2-8H2,1H3.
What are the key properties of 4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one?
4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one has a molecular weight of 341.25 g/mol, XLogP of 1.65, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-(2-pyrrolidin-2-ylpiperidin-1-yl)pyridazin-3-one is sourced from PubChem (CID 114444873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).