4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one

C12H19BrN4O2 — CID 114443989

IUPAC4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCCCNC2CC2)cnn1CCO
InChIInChI=1S/C12H19BrN4O2/c13-11-10(8-16-17(6-7-18)12(11)19)15-5-1-4-14-9-2-3-9/h8-9,14-15,18H,1-7H2
InChIKeyQYMYHIZDGJVTDS-UHFFFAOYSA-N
MW331.21 g/mol
LogP0.55
Rot. Bonds8

About 4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one

4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114443989) has the molecular formula C12H19BrN4O2 and a molecular weight of 331.21 g/mol. Its IUPAC name is 4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114443989
Molecular FormulaC12H19BrN4O2
Molecular Weight331.21 g/mol
Exact Mass330.07
IUPAC Name4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Br)c(NCCCNC2CC2)cnn1CCO
InChIInChI=1S/C12H19BrN4O2/c13-11-10(8-16-17(6-7-18)12(11)19)15-5-1-4-14-9-2-3-9/h8-9,14-15,18H,1-7H2
InChIKeyQYMYHIZDGJVTDS-UHFFFAOYSA-N
XLogP0.55
TPSA79.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-bromo-2-(2-hydroxyethyl)-5-(3-methylsulfinylpropylamino)pyridazin-3-one
CID 114442593
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-methylcyclohexyl)ethylamino]pyridazin-3-one
CID 114438524
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
4-bromo-2-(2-hydroxyethyl)-5-(2-pyrrolidin-2-ylethylamino)pyridazin-3-one
CID 114794545
4-bromo-2-(2-hydroxyethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325980
4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one
CID 114440461
4-bromo-2-(2-hydroxyethyl)-5-(2-piperidin-3-ylethylamino)pyridazin-3-one
CID 114445051
4-bromo-5-[3-(2-hydroxyethoxy)propylamino]-2-propylpyridazin-3-one
CID 106311115
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one
CID 114434954
4-bromo-2-(2-hydroxyethyl)-5-[3-(5-methyl-1H-pyrazol-4-yl)propylamino]pyridazin-3-one
CID 114436732
4-bromo-2-butyl-5-(3-cyclopropylpropylamino)pyridazin-3-one
CID 114443400
4-bromo-2-(2-hydroxyethyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435163

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one (CID 114443989) is 4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one is O=c1c(Br)c(NCCCNC2CC2)cnn1CCO.
What is the InChIKey of 4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is QYMYHIZDGJVTDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19BrN4O2/c13-11-10(8-16-17(6-7-18)12(11)19)15-5-1-4-14-9-2-3-9/h8-9,14-15,18H,1-7H2.
What are the key properties of 4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one?
4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 331.21 g/mol, XLogP of 0.55, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114443989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).