4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one

C12H19BrN4O2 — CID 114443580

IUPAC4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one
SMILESCNC1CCN(c2cnn(CCO)c(=O)c2Br)CC1
InChIInChI=1S/C12H19BrN4O2/c1-14-9-2-4-16(5-3-9)10-8-15-17(6-7-18)12(19)11(10)13/h8-9,14,18H,2-7H2,1H3
InChIKeyPPHTVTBQGNDHLW-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.19
Rot. Bonds4

About 4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one

4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one (PubChem CID 114443580) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one
PubChem CID114443580
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one
SMILESCNC1CCN(c2cnn(CCO)c(=O)c2Br)CC1
InChIInChI=1S/C12H19BrN4O2/c1-14-9-2-4-16(5-3-9)10-8-15-17(6-7-18)12(19)11(10)13/h8-9,14,18H,2-7H2,1H3
InChIKeyPPHTVTBQGNDHLW-UHFFFAOYSA-N
XLogP0.19
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[4-(methylamino)piperidin-1-yl]-2-prop-2-enylpyridazin-3-one
CID 114443592
5-(3-amino-4-methylpiperidin-1-yl)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445381
4-bromo-5-(3,5-dimethylpiperazin-1-yl)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114445229
4-bromo-2-(2-hydroxyethyl)-5-(3-methylpiperazin-1-yl)pyridazin-3-one
CID 114445774
4-bromo-5-[(1-ethylpiperidin-4-yl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434748
4-chloro-2-(2-hydroxyethyl)-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one
CID 114443685
4-bromo-2-ethyl-5-[4-[1-(methylamino)ethyl]piperidin-1-yl]pyridazin-3-one
CID 114443681
4-bromo-2-(2-methoxyethyl)-5-[3-(methylaminomethyl)pyrrolidin-1-yl]pyridazin-3-one
CID 114444913
4-bromo-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114438997
5-(4-amino-3-ethylpiperidin-1-yl)-4-bromo-2-propylpyridazin-3-one
CID 114446601
4-bromo-5-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-propylpyridazin-3-one
CID 114446954
4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114443989

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one (CID 114443580) is 4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one is CNC1CCN(c2cnn(CCO)c(=O)c2Br)CC1.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one?
The InChIKey is PPHTVTBQGNDHLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c1-14-9-2-4-16(5-3-9)10-8-15-17(6-7-18)12(19)11(10)13/h8-9,14,18H,2-7H2,1H3.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-[4-(methylamino)piperidin-1-yl]pyridazin-3-one has a molecular weight of 331.21 g/mol, XLogP of 0.19, 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-[4-(methylamino)piperidin-1-yl]pyridazin-3-one is sourced from PubChem (CID 114443580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).