4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one

C12H16BrN5O2 — CID 114440461

IUPAC4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one
SMILESCn1cc(CCNc2cnn(CCO)c(=O)c2Br)cn1
InChIInChI=1S/C12H16BrN5O2/c1-17-8-9(6-15-17)2-3-14-10-7-16-18(4-5-19)12(20)11(10)13/h6-8,14,19H,2-5H2,1H3
InChIKeyJKRIDBJKKHPXLW-UHFFFAOYSA-N
MW342.20 g/mol
LogP0.39
Rot. Bonds6

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

4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one (PubChem CID 114440461) has the molecular formula C12H16BrN5O2 and a molecular weight of 342.20 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one
PubChem CID114440461
Molecular FormulaC12H16BrN5O2
Molecular Weight342.20 g/mol
Exact Mass341.05
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one
SMILESCn1cc(CCNc2cnn(CCO)c(=O)c2Br)cn1
InChIInChI=1S/C12H16BrN5O2/c1-17-8-9(6-15-17)2-3-14-10-7-16-18(4-5-19)12(20)11(10)13/h6-8,14,19H,2-5H2,1H3
InChIKeyJKRIDBJKKHPXLW-UHFFFAOYSA-N
XLogP0.39
TPSA84.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 50.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-bromo-2-(2-hydroxyethyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435163
4-bromo-2-(cyclopropylmethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one
CID 114440462
4-bromo-2-(2-hydroxyethyl)-5-[2-(4-hydroxyphenyl)ethylamino]pyridazin-3-one
CID 114434954
4-bromo-5-[(1-methylpyrazol-4-yl)methylamino]-2-propylpyridazin-3-one
CID 114435162
4-bromo-2-(2-hydroxyethyl)-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325980
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
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-(4-methylcyclohexyl)ethylamino]pyridazin-3-one
CID 114438524
4-bromo-5-[3-(cyclopropylamino)propylamino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114443989
4-bromo-5-[2-(4-hydroxyphenyl)ethylamino]-2-propylpyridazin-3-one
CID 114434953
tert-butyl N-[2-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]ethyl]carbamate
CID 104933135

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one (CID 114440461) is 4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one is Cn1cc(CCNc2cnn(CCO)c(=O)c2Br)cn1.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one?
The InChIKey is JKRIDBJKKHPXLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN5O2/c1-17-8-9(6-15-17)2-3-14-10-7-16-18(4-5-19)12(20)11(10)13/h6-8,14,19H,2-5H2,1H3.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one has a molecular weight of 342.20 g/mol, XLogP of 0.39, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-hydroxyethyl)-5-[2-(1-methylpyrazol-4-yl)ethylamino]pyridazin-3-one is sourced from PubChem (CID 114440461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).