4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one

C13H19ClN4O2 — CID 114436048

IUPAC4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCN3CCCC23)cnn1CCO
InChIInChI=1S/C13H19ClN4O2/c14-12-10(8-15-18(6-7-19)13(12)20)16-9-3-5-17-4-1-2-11(9)17/h8-9,11,16,19H,1-7H2
InChIKeySOMNDOQYWMTGOR-UHFFFAOYSA-N
MW298.77 g/mol
LogP0.54
Rot. Bonds4

About 4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one

4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one (PubChem CID 114436048) has the molecular formula C13H19ClN4O2 and a molecular weight of 298.77 g/mol. Its IUPAC name is 4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
PubChem CID114436048
Molecular FormulaC13H19ClN4O2
Molecular Weight298.77 g/mol
Exact Mass298.12
IUPAC Name4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one
SMILESO=c1c(Cl)c(NC2CCN3CCCC23)cnn1CCO
InChIInChI=1S/C13H19ClN4O2/c14-12-10(8-15-18(6-7-19)13(12)20)16-9-3-5-17-4-1-2-11(9)17/h8-9,11,16,19H,1-7H2
InChIKeySOMNDOQYWMTGOR-UHFFFAOYSA-N
XLogP0.54
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 106362266
4-chloro-5-[(3-hydroxycyclobutyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114439735
4-bromo-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-methoxyethyl)pyridazin-3-one
CID 114436041
4-chloro-2-(2-hydroxyethyl)-5-[(2-phenylcyclopropyl)amino]pyridazin-3-one
CID 114436308
4-chloro-5-[(2,2-dimethylcyclohexyl)amino]-2-(2-hydroxyethyl)pyridazin-3-one
CID 114440175
4-chloro-2-(2-hydroxyethyl)-5-[(1-methyl-6-oxopiperidin-3-yl)amino]pyridazin-3-one
CID 114439006
4-chloro-5-(2,2-dicyclopropylethylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114439507
4-chloro-2-(2-hydroxyethyl)-5-(propan-2-ylamino)pyridazin-3-one
CID 114431361
4-chloro-5-(2-cyclohexylethylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114434041
2-[[5-chloro-1-(2-hydroxyethyl)-6-oxopyridazin-4-yl]amino]-N-cyclopropylacetamide
CID 114433701
4-chloro-5-(1-cyclopropylethylamino)-2-(2-hydroxyethyl)pyridazin-3-one
CID 114433340
4-chloro-2-[2-(dimethylamino)ethyl]-5-[(2-hydroxycyclohexyl)amino]pyridazin-3-one
CID 114437014

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one?
The IUPAC name of 4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one (CID 114436048) is 4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one.
What is the SMILES notation for 4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one?
The canonical SMILES for 4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one is O=c1c(Cl)c(NC2CCN3CCCC23)cnn1CCO.
What is the InChIKey of 4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one?
The InChIKey is SOMNDOQYWMTGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN4O2/c14-12-10(8-15-18(6-7-19)13(12)20)16-9-3-5-17-4-1-2-11(9)17/h8-9,11,16,19H,1-7H2.
What are the key properties of 4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one?
4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one has a molecular weight of 298.77 g/mol, XLogP of 0.54, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylamino)-2-(2-hydroxyethyl)pyridazin-3-one is sourced from PubChem (CID 114436048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).