5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one

C13H21ClN4O — CID 114444887

IUPAC5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one
SMILESCCn1ncc(NC2CCCCCC2N)c(Cl)c1=O
InChIInChI=1S/C13H21ClN4O/c1-2-18-13(19)12(14)11(8-16-18)17-10-7-5-3-4-6-9(10)15/h8-10,17H,2-7,15H2,1H3
InChIKeyIRKJTNXGNYFRRF-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.99
Rot. Bonds3

About 5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one

5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one (PubChem CID 114444887) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one.

Molecular Properties

Compound Name5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one
PubChem CID114444887
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one
SMILESCCn1ncc(NC2CCCCCC2N)c(Cl)c1=O
InChIInChI=1S/C13H21ClN4O/c1-2-18-13(19)12(14)11(8-16-18)17-10-7-5-3-4-6-9(10)15/h8-10,17H,2-7,15H2,1H3
InChIKeyIRKJTNXGNYFRRF-UHFFFAOYSA-N
XLogP1.99
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(2-aminocyclopentyl)amino]-4-chloro-2-(2-methoxyethyl)pyridazin-3-one
CID 114444847
4-chloro-5-[(2,3-dimethylcyclopentyl)amino]-2-ethylpyridazin-3-one
CID 114439119
5-[[2-(aminomethyl)cyclohexyl]amino]-4-chloro-2-(2-methylpropyl)pyridazin-3-one
CID 114445903
4-chloro-2-ethyl-5-(thian-4-ylamino)pyridazin-3-one
CID 114443011
4-chloro-5-(1-cyclohexylethylamino)-2-ethylpyridazin-3-one
CID 114437060
4-chloro-2-ethyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one
CID 121476463
4-chloro-5-[(1,3-dimethylpiperidin-4-yl)amino]-2-ethylpyridazin-3-one
CID 114504703
4-chloro-2-ethyl-5-[(1-ethylpiperidin-4-yl)amino]pyridazin-3-one
CID 114434740
4-chloro-2-ethyl-5-[(4-ethylcyclohexyl)amino]pyridazin-3-one
CID 114435432
4-chloro-2-(2-hydroxyethyl)-5-[[2-(hydroxymethyl)cyclohexyl]amino]pyridazin-3-one
CID 106362266
4-chloro-5-[(2-hydroxycycloheptyl)amino]-2-(2-methoxyethyl)pyridazin-3-one
CID 114441395
4-chloro-2-ethyl-5-(oxolan-3-ylamino)pyridazin-3-one
CID 114440472

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one?
The IUPAC name of 5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one (CID 114444887) is 5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one.
What is the SMILES notation for 5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one?
The canonical SMILES for 5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one is CCn1ncc(NC2CCCCCC2N)c(Cl)c1=O.
What is the InChIKey of 5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one?
The InChIKey is IRKJTNXGNYFRRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-2-18-13(19)12(14)11(8-16-18)17-10-7-5-3-4-6-9(10)15/h8-10,17H,2-7,15H2,1H3.
What are the key properties of 5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one?
5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one has a molecular weight of 284.79 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-aminocycloheptyl)amino]-4-chloro-2-ethylpyridazin-3-one is sourced from PubChem (CID 114444887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).