4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one

C12H17BrN4O3 — CID 114438997

IUPAC4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
SMILESCN1CC(Nc2cnn(CCO)c(=O)c2Br)CCC1=O
InChIInChI=1S/C12H17BrN4O3/c1-16-7-8(2-3-10(16)19)15-9-6-14-17(4-5-18)12(20)11(9)13/h6,8,15,18H,2-5,7H2,1H3
InChIKeyKBZJHUXRYSWIML-UHFFFAOYSA-N
MW345.20 g/mol
LogP0.03
Rot. Bonds4

About 4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one

4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one (PubChem CID 114438997) has the molecular formula C12H17BrN4O3 and a molecular weight of 345.20 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
PubChem CID114438997
Molecular FormulaC12H17BrN4O3
Molecular Weight345.20 g/mol
Exact Mass344.05
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
SMILESCN1CC(Nc2cnn(CCO)c(=O)c2Br)CCC1=O
InChIInChI=1S/C12H17BrN4O3/c1-16-7-8(2-3-10(16)19)15-9-6-14-17(4-5-18)12(20)11(9)13/h6,8,15,18H,2-5,7H2,1H3
InChIKeyKBZJHUXRYSWIML-UHFFFAOYSA-N
XLogP0.03
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.20
LogP ≤ 50.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114439006
4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434748
4-bromo-5-[(1,1-dioxothiolan-3-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432298
4-bromo-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114440166
4-bromo-5-[(2-hydroxycycloheptyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114441398
2-butyl-4-chloro-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114438991
5-[[1-(2-hydroxyethyl)pyrazol-4-yl]methylamino]-1-methylpiperidin-2-one
CID 64829046
4-bromo-5-(cyclooctylamino)-2-propylpyridazin-3-one
CID 114432224
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-methylcyclohexyl)ethylamino]pyridazin-3-one
CID 114438524
4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114443989
3-[(5-bromo-6-oxo-1-propylpyridazin-4-yl)amino]-1-methylpiperidine-2,6-dione
CID 114439706
5-[(2-amino-4-ethoxycyclobutyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114446097

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one (CID 114438997) is 4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one is CN1CC(Nc2cnn(CCO)c(=O)c2Br)CCC1=O.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one?
The InChIKey is KBZJHUXRYSWIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN4O3/c1-16-7-8(2-3-10(16)19)15-9-6-14-17(4-5-18)12(20)11(9)13/h6,8,15,18H,2-5,7H2,1H3.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one has a molecular weight of 345.20 g/mol, XLogP of 0.03, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one is sourced from PubChem (CID 114438997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).