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

C13H22BrN3O3 — CID 106115681

IUPAC4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one
SMILESCCCC(CCO)CNc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C13H22BrN3O3/c1-2-3-10(4-6-18)8-15-11-9-16-17(5-7-19)13(20)12(11)14/h9-10,15,18-19H,2-8H2,1H3
InChIKeyBMPBKQVZGPZPSK-UHFFFAOYSA-N
MW348.24 g/mol
LogP1.21
Rot. Bonds9

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

4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one (PubChem CID 106115681) has the molecular formula C13H22BrN3O3 and a molecular weight of 348.24 g/mol. Its IUPAC name is 4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one
PubChem CID106115681
Molecular FormulaC13H22BrN3O3
Molecular Weight348.24 g/mol
Exact Mass347.08
IUPAC Name4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one
SMILESCCCC(CCO)CNc1cnn(CCO)c(=O)c1Br
InChIInChI=1S/C13H22BrN3O3/c1-2-3-10(4-6-18)8-15-11-9-16-17(5-7-19)13(20)12(11)14/h9-10,15,18-19H,2-8H2,1H3
InChIKeyBMPBKQVZGPZPSK-UHFFFAOYSA-N
XLogP1.21
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.24
LogP ≤ 51.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-bromo-2-butyl-5-[(2-ethyl-4-hydroxybutyl)amino]pyridazin-3-one
CID 114440323
4-bromo-2-ethyl-5-[(2-ethyl-4-hydroxybutyl)amino]pyridazin-3-one
CID 114440325
2-butyl-4-chloro-5-[(2-ethyl-4-hydroxybutyl)amino]pyridazin-3-one
CID 114440306
4-chloro-5-[2-(2-hydroxyethyl)pentylamino]-2-(2-methylpropyl)pyridazin-3-one
CID 106115759
5-[(2-amino-2-phenylethyl)amino]-4-bromo-2-(2-hydroxyethyl)pyridazin-3-one
CID 114444703
3-[[5-bromo-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-2,2-dimethylpropanamide
CID 106277890
4-bromo-5-(2-methylsulfanylpropylamino)-2-propylpyridazin-3-one
CID 114442028
4-bromo-5-(but-3-enylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114442007
4-bromo-5-(2-ethoxypropylamino)-2-propylpyridazin-3-one
CID 114442219
4-bromo-2-(2-hydroxyethyl)-5-[(1-methylpyrazol-4-yl)methylamino]pyridazin-3-one
CID 114435163
4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one
CID 114439771
4-bromo-2-(2-hydroxyethyl)-5-[[1-hydroxy-2-(hydroxymethyl)butan-2-yl]amino]pyridazin-3-one
CID 107866032

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one?
The IUPAC name of 4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one (CID 106115681) is 4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one?
The canonical SMILES for 4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one is CCCC(CCO)CNc1cnn(CCO)c(=O)c1Br.
What is the InChIKey of 4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one?
The InChIKey is BMPBKQVZGPZPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrN3O3/c1-2-3-10(4-6-18)8-15-11-9-16-17(5-7-19)13(20)12(11)14/h9-10,15,18-19H,2-8H2,1H3.
What are the key properties of 4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one?
4-bromo-2-(2-hydroxyethyl)-5-[2-(2-hydroxyethyl)pentylamino]pyridazin-3-one has a molecular weight of 348.24 g/mol, XLogP of 1.21, 9 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-(2-hydroxyethyl)pentylamino]pyridazin-3-one is sourced from PubChem (CID 106115681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).