4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one

C14H16BrN3O3 — CID 114434954

IUPAC4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one
SMILESO=c1c(Br)c(NCCc2ccc(O)cc2)cnn1CCO
InChIInChI=1S/C14H16BrN3O3/c15-13-12(9-17-18(7-8-19)14(13)21)16-6-5-10-1-3-11(20)4-2-10/h1-4,9,16,19-20H,5-8H2
InChIKeyPWEOYLKGLORAQZ-UHFFFAOYSA-N
MW354.20 g/mol
LogP1.36
Rot. Bonds6

About 4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one

4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one (PubChem CID 114434954) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one
PubChem CID114434954
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one
SMILESO=c1c(Br)c(NCCc2ccc(O)cc2)cnn1CCO
InChIInChI=1S/C14H16BrN3O3/c15-13-12(9-17-18(7-8-19)14(13)21)16-6-5-10-1-3-11(20)4-2-10/h1-4,9,16,19-20H,5-8H2
InChIKeyPWEOYLKGLORAQZ-UHFFFAOYSA-N
XLogP1.36
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-5-[2-(4-hydroxyphenyl)ethylamino]-2-propylpyridazin-3-one
CID 114434953
4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one
CID 114440461
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
4-chloro-5-[2-(4-chlorophenyl)ethylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114435208
5-(benzylamino)-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114432062
4-bromo-2-(2-hydroxyethyl)-5-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]pyridazin-3-one
CID 106418516
4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one
CID 114442593
4-bromo-2-(2-hydroxyethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325980
4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114443989
4-bromo-2-(2-hydroxyethyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435163
4-bromo-5-[(5-bromothiophen-2-yl)methylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434340
4-bromo-5-[2-(4-chlorophenyl)ethylamino]-2-prop-2-enylpyridazin-3-one
CID 114435198

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one (CID 114434954) is 4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one is O=c1c(Br)c(NCCc2ccc(O)cc2)cnn1CCO.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one?
The InChIKey is PWEOYLKGLORAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c15-13-12(9-17-18(7-8-19)14(13)21)16-6-5-10-1-3-11(20)4-2-10/h1-4,9,16,19-20H,5-8H2.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one has a molecular weight of 354.20 g/mol, XLogP of 1.36, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one is sourced from PubChem (CID 114434954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).