4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one

C13H21BrN4O — CID 114434924

IUPAC4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CCCN(C)C2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-9(2)18-13(19)12(14)11(7-15-18)16-10-5-4-6-17(3)8-10/h7,9-10,16H,4-6,8H2,1-3H3
InChIKeySPORLASQOJIEAP-UHFFFAOYSA-N
MW329.24 g/mol
LogP2.09
Rot. Bonds3

About 4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one

4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114434924) has the molecular formula C13H21BrN4O and a molecular weight of 329.24 g/mol. Its IUPAC name is 4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
PubChem CID114434924
Molecular FormulaC13H21BrN4O
Molecular Weight329.24 g/mol
Exact Mass328.09
IUPAC Name4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NC2CCCN(C)C2)c(Br)c1=O
InChIInChI=1S/C13H21BrN4O/c1-9(2)18-13(19)12(14)11(7-15-18)16-10-5-4-6-17(3)8-10/h7,9-10,16H,4-6,8H2,1-3H3
InChIKeySPORLASQOJIEAP-UHFFFAOYSA-N
XLogP2.09
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.24
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114436327
4-bromo-5-[[4-(methylamino)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 114446257
4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one
CID 114433742
methyl 2-[5-bromo-4-[(1-methylpiperidin-3-yl)amino]-6-oxopyridazin-1-yl]acetate
CID 114434910
4-bromo-5-[(3,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114547965
4-chloro-2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-one
CID 158190785
4-bromo-5-[[2-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 106362341
4-bromo-5-[(1-methylpyrrolidin-3-yl)amino]-2-(2,2,2-trifluoroethyl)pyridazin-3-one
CID 114435298
4-chloro-5-(cyclohexylamino)-2-propan-2-ylpyridazin-3-one
CID 114431188
4-bromo-2-propan-2-yl-5-(2-pyrrolidin-1-ylethylamino)pyridazin-3-one
CID 114437350
4-bromo-5-[2-(4-methylpiperazin-1-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114434164
5-[(2-amino-1-cyclohexylethyl)amino]-4-bromo-2-propan-2-ylpyridazin-3-one
CID 114446840

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one (CID 114434924) is 4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NC2CCCN(C)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is SPORLASQOJIEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O/c1-9(2)18-13(19)12(14)11(7-15-18)16-10-5-4-6-17(3)8-10/h7,9-10,16H,4-6,8H2,1-3H3.
What are the key properties of 4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one?
4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 329.24 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(1-methylpiperidin-3-yl)amino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114434924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).