5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one

C14H23ClN4O — CID 114434960

IUPAC5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one
SMILESCCn1ncc(NCCN2CCCCCC2)c(Cl)c1=O
InChIInChI=1S/C14H23ClN4O/c1-2-19-14(20)13(15)12(11-17-19)16-7-10-18-8-5-3-4-6-9-18/h11,16H,2-10H2,1H3
InChIKeyOPPDXKKOPCMOGA-UHFFFAOYSA-N
MW298.82 g/mol
LogP2.20
Rot. Bonds5

About 5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one

5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one (PubChem CID 114434960) has the molecular formula C14H23ClN4O and a molecular weight of 298.82 g/mol. Its IUPAC name is 5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one.

Molecular Properties

Compound Name5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one
PubChem CID114434960
Molecular FormulaC14H23ClN4O
Molecular Weight298.82 g/mol
Exact Mass298.16
IUPAC Name5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one
SMILESCCn1ncc(NCCN2CCCCCC2)c(Cl)c1=O
InChIInChI=1S/C14H23ClN4O/c1-2-19-14(20)13(15)12(11-17-19)16-7-10-18-8-5-3-4-6-9-18/h11,16H,2-10H2,1H3
InChIKeyOPPDXKKOPCMOGA-UHFFFAOYSA-N
XLogP2.20
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.82
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-5-(2-piperidin-1-ylethylamino)-2-propylpyridazin-3-one
CID 114436057
4-chloro-2-ethyl-5-(2-pyrrolidin-1-ylpropylamino)pyridazin-3-one
CID 114440604
4-chloro-2-ethyl-5-(3-methylbutylamino)pyridazin-3-one
CID 114432236
4-chloro-2-ethyl-5-(hex-5-ynylamino)pyridazin-3-one
CID 106214539
2-[(5-chloro-1-ethyl-6-oxopyridazin-4-yl)amino]-N-ethylethanesulfonamide
CID 106338048
4-chloro-2-ethyl-5-(5-methylhexylamino)pyridazin-3-one
CID 114440676
4-bromo-2-ethyl-5-(2-thiomorpholin-4-ylethylamino)pyridazin-3-one
CID 106325882
5-[2-(azepan-1-yl)ethylamino]-4-bromo-2-methylpyridazin-3-one
CID 115624040
4-chloro-2-ethyl-5-[[1-(hydroxymethyl)cyclohexyl]methylamino]pyridazin-3-one
CID 114441321
4-chloro-2-ethyl-5-[(1-methylazepan-3-yl)amino]pyridazin-3-one
CID 121476463
4-chloro-5-(1-piperidin-1-ylpropan-2-ylamino)-2-propylpyridazin-3-one
CID 114435760
2-butyl-4-chloro-5-(pentylamino)pyridazin-3-one
CID 114432168

Frequently Asked Questions

What is the IUPAC name of 5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one?
The IUPAC name of 5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one (CID 114434960) is 5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one.
What is the SMILES notation for 5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one?
The canonical SMILES for 5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one is CCn1ncc(NCCN2CCCCCC2)c(Cl)c1=O.
What is the InChIKey of 5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one?
The InChIKey is OPPDXKKOPCMOGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN4O/c1-2-19-14(20)13(15)12(11-17-19)16-7-10-18-8-5-3-4-6-9-18/h11,16H,2-10H2,1H3.
What are the key properties of 5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one?
5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one has a molecular weight of 298.82 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(azepan-1-yl)ethylamino]-4-chloro-2-ethylpyridazin-3-one is sourced from PubChem (CID 114434960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).