4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one

C13H21BrN4O3S — CID 133303428

IUPAC4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one
SMILESCCCS(=O)(=O)N1CCC(Nc2cnn(C)c(=O)c2Br)CC1
InChIInChI=1S/C13H21BrN4O3S/c1-3-8-22(20,21)18-6-4-10(5-7-18)16-11-9-15-17(2)13(19)12(11)14/h9-10,16H,3-8H2,1-2H3
InChIKeyPUGDQMHIOCWBFR-UHFFFAOYSA-N
MW393.31 g/mol
LogP1.16
Rot. Bonds5

About 4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one

4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one (PubChem CID 133303428) has the molecular formula C13H21BrN4O3S and a molecular weight of 393.31 g/mol. Its IUPAC name is 4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one
PubChem CID133303428
Molecular FormulaC13H21BrN4O3S
Molecular Weight393.31 g/mol
Exact Mass392.05
IUPAC Name4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one
SMILESCCCS(=O)(=O)N1CCC(Nc2cnn(C)c(=O)c2Br)CC1
InChIInChI=1S/C13H21BrN4O3S/c1-3-8-22(20,21)18-6-4-10(5-7-18)16-11-9-15-17(2)13(19)12(11)14/h9-10,16H,3-8H2,1-2H3
InChIKeyPUGDQMHIOCWBFR-UHFFFAOYSA-N
XLogP1.16
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]piperidine-1-carboxylate
CID 115623973
4-bromo-5-[(4-hydroxycyclohexyl)amino]-2-methylpyridazin-3-one
CID 103844308
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060109
4-bromo-5-[[1-(3-methoxypropanoyl)piperidin-4-yl]amino]-2-methylpyridazin-3-one
CID 133377476
4-bromo-2-(cyclopropylmethyl)-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 114433149
4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434748
4-bromo-2-methyl-5-[(6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 115624182
4-bromo-5-[(3-ethylsulfinylcyclohexyl)amino]-2-methylpyridazin-3-one
CID 133338214
4-bromo-2-methyl-5-[[1-[[3-(trifluoromethyl)phenyl]methyl]piperidin-4-yl]amino]pyridazin-3-one
CID 133303669
N-(2-methylsulfonylphenyl)-1-propylsulfonylpiperidin-4-amine
CID 133322605
4-chloro-5-[(1-ethylpiperidin-4-yl)amino]-2-methylpyridazin-3-one
CID 113220917

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one (CID 133303428) is 4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one is CCCS(=O)(=O)N1CCC(Nc2cnn(C)c(=O)c2Br)CC1.
What is the InChIKey of 4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one?
The InChIKey is PUGDQMHIOCWBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN4O3S/c1-3-8-22(20,21)18-6-4-10(5-7-18)16-11-9-15-17(2)13(19)12(11)14/h9-10,16H,3-8H2,1-2H3.
What are the key properties of 4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one?
4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one has a molecular weight of 393.31 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-5-[(1-propylsulfonylpiperidin-4-yl)amino]pyridazin-3-one is sourced from PubChem (CID 133303428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).