5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one

C13H21BrN4O — CID 103577536

IUPAC5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one
SMILESCCCCn1ncc(N2CC(C)C(N)C2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-3-4-5-18-13(19)12(14)11(6-16-18)17-7-9(2)10(15)8-17/h6,9-10H,3-5,7-8,15H2,1-2H3
InChIKeyBZGKWXSAESVPLV-UHFFFAOYSA-N
MW329.24 g/mol
LogP1.59
Rot. Bonds4

About 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one

5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one (PubChem CID 103577536) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one.

Molecular Properties

Compound Name5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one
PubChem CID103577536
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one
SMILESCCCCn1ncc(N2CC(C)C(N)C2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-3-4-5-18-13(19)12(14)11(6-16-18)17-7-9(2)10(15)8-17/h6,9-10H,3-5,7-8,15H2,1-2H3
InChIKeyBZGKWXSAESVPLV-UHFFFAOYSA-N
XLogP1.59
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445381
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114445372
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-propylpyridazin-3-one
CID 114446601
4,5-dibromo-2-butylpyridazin-3-one
CID 10828722
4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445229
5-(4-amino-3-ethylpiperidin-1-yl)-2-butyl-4-chloropyridazin-3-one
CID 114446592
5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-propylpyridazin-3-one
CID 114443644
5-(3-aminoazetidin-1-yl)-4-chloro-2-propylpyridazin-3-one
CID 114445742
4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one
CID 114446954
4-bromo-2-(2-hydroxyethyl)-5-(3-methylpiperazin-1-yl)pyridazin-3-one
CID 114445774
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114446590
5-(2-aminoethylamino)-4-bromo-2-butylpyridazin-3-one
CID 114444079

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one?
The IUPAC name of 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one (CID 103577536) is 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one.
What is the SMILES notation for 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one?
The canonical SMILES for 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one is CCCCn1ncc(N2CC(C)C(N)C2)c(Br)c1=O.
What is the InChIKey of 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one?
The InChIKey is BZGKWXSAESVPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-3-4-5-18-13(19)12(14)11(6-16-18)17-7-9(2)10(15)8-17/h6,9-10H,3-5,7-8,15H2,1-2H3.
What are the key properties of 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one?
5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one has a molecular weight of 329.24 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one is sourced from PubChem (CID 103577536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).