5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one

C12H19BrN4O2 — CID 114445381

IUPAC5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCC1CCN(c2cnn(CCO)c(=O)c2Br)CC1N
InChIInChI=1S/C12H19BrN4O2/c1-8-2-3-16(7-9(8)14)10-6-15-17(4-5-18)12(19)11(10)13/h6,8-9,18H,2-5,7,14H2,1H3
InChIKeyWZVJKUMJOOXWSB-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.17
Rot. Bonds3

About 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one

5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114445381) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114445381
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
SMILESCC1CCN(c2cnn(CCO)c(=O)c2Br)CC1N
InChIInChI=1S/C12H19BrN4O2/c1-8-2-3-16(7-9(8)14)10-6-15-17(4-5-18)12(19)11(10)13/h6,8-9,18H,2-5,7,14H2,1H3
InChIKeyWZVJKUMJOOXWSB-UHFFFAOYSA-N
XLogP0.17
TPSA84.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-methoxyethyl)pyridazin-3-one
CID 114445372
4-bromo-2-(2-hydroxyethyl)-5-(3-methylpiperazin-1-yl)pyridazin-3-one
CID 114445774
5-(3-amino-4-methylpyrrolidin-1-yl)-4-bromo-2-butylpyridazin-3-one
CID 103577536
4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one
CID 114443580
4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445229
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-propylpyridazin-3-one
CID 114446601
5-(3-amino-4-methylpiperidin-1-yl)-4-chloro-2-[2-(dimethylamino)ethyl]pyridazin-3-one
CID 114445359
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-prop-2-enylpyridazin-3-one
CID 114446590
4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one
CID 114446954
5-[3-(1-aminoethyl)piperidin-1-yl]-4-bromo-2-propylpyridazin-3-one
CID 114443644
4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444913
4-bromo-2-ethyl-5-[(3R)-3-methylpiperazin-1-yl]pyridazin-3-one
CID 104976047

Frequently Asked Questions

What is the IUPAC name of 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one (CID 114445381) is 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one is CC1CCN(c2cnn(CCO)c(=O)c2Br)CC1N.
What is the InChIKey of 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is WZVJKUMJOOXWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-8-2-3-16(7-9(8)14)10-6-15-17(4-5-18)12(19)11(10)13/h6,8-9,18H,2-5,7,14H2,1H3.
What are the key properties of 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one?
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 331.21 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114445381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).