5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one

C12H17ClN4O — CID 114417743

IUPAC5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CN3CCC2CC3)c(Cl)c1=O
InChIInChI=1S/C12H17ClN4O/c1-16-12(18)11(13)9(6-14-16)15-10-7-17-4-2-8(10)3-5-17/h6,8,10,15H,2-5,7H2,1H3
InChIKeyAIAAIVNQKJTMCM-UHFFFAOYSA-N
MW268.75 g/mol
LogP0.94
Rot. Bonds2

About 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one

5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one (PubChem CID 114417743) has the molecular formula C12H17ClN4O and a molecular weight of 268.75 g/mol. Its IUPAC name is 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one.

Molecular Properties

Compound Name5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one
PubChem CID114417743
Molecular FormulaC12H17ClN4O
Molecular Weight268.75 g/mol
Exact Mass268.11
IUPAC Name5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one
SMILESCn1ncc(NC2CN3CCC2CC3)c(Cl)c1=O
InChIInChI=1S/C12H17ClN4O/c1-16-12(18)11(13)9(6-14-16)15-10-7-17-4-2-8(10)3-5-17/h6,8,10,15H,2-5,7H2,1H3
InChIKeyAIAAIVNQKJTMCM-UHFFFAOYSA-N
XLogP0.94
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-(2-methylpropyl)pyridazin-3-one
CID 114432474
4-chloro-5-[(2-hydroxycyclohexyl)amino]-2-methylpyridazin-3-one
CID 115611062
4-chloro-2-methyl-5-[(2-methylcyclopentyl)amino]pyridazin-3-one
CID 115613233
4-chloro-2-methyl-5-[(1-methylpiperidin-4-yl)amino]pyridazin-3-one
CID 113222223
4-chloro-2-methyl-5-[[(3R)-1-methylpiperidin-3-yl]amino]pyridazin-3-one
CID 158190785
4-chloro-5-(cyclopentylamino)-2-methylpyridazin-3-one
CID 33286886
4-chloro-5-[(1-cyclopropylpyrrolidin-3-yl)amino]-2-methylpyridazin-3-one
CID 115611041
4-chloro-5-[(2-methoxycyclopentyl)amino]-2-methylpyridazin-3-one
CID 113256019
4-chloro-2-methyl-5-[(1-methylsulfonylpiperidin-3-yl)amino]pyridazin-3-one
CID 47406239
4-chloro-2-methyl-5-[(1-methylazepan-4-yl)amino]pyridazin-3-one
CID 121476455
4-chloro-5-[(1-ethylpiperidin-4-yl)amino]-2-methylpyridazin-3-one
CID 113220917
4-chloro-2-methyl-5-(thiolan-3-ylamino)pyridazin-3-one
CID 103704352

Frequently Asked Questions

What is the IUPAC name of 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one?
The IUPAC name of 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one (CID 114417743) is 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one.
What is the SMILES notation for 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one?
The canonical SMILES for 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one is Cn1ncc(NC2CN3CCC2CC3)c(Cl)c1=O.
What is the InChIKey of 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one?
The InChIKey is AIAAIVNQKJTMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN4O/c1-16-12(18)11(13)9(6-14-16)15-10-7-17-4-2-8(10)3-5-17/h6,8,10,15H,2-5,7H2,1H3.
What are the key properties of 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one?
5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one has a molecular weight of 268.75 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-azabicyclo[2.2.2]octan-3-ylamino)-4-chloro-2-methylpyridazin-3-one is sourced from PubChem (CID 114417743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).