4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one

C13H20ClN3O2 — CID 114443415

IUPAC4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(Nc1cnn(C(C)C)c(=O)c1Cl)C1CCOC1
InChIInChI=1S/C13H20ClN3O2/c1-8(2)17-13(18)12(14)11(6-15-17)16-9(3)10-4-5-19-7-10/h6,8-10,16H,4-5,7H2,1-3H3
InChIKeyMZCWNDIRNZDIEE-UHFFFAOYSA-N
MW285.78 g/mol
LogP2.31
Rot. Bonds4

About 4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one

4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 114443415) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID114443415
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(Nc1cnn(C(C)C)c(=O)c1Cl)C1CCOC1
InChIInChI=1S/C13H20ClN3O2/c1-8(2)17-13(18)12(14)11(6-15-17)16-9(3)10-4-5-19-7-10/h6,8-10,16H,4-5,7H2,1-3H3
InChIKeyMZCWNDIRNZDIEE-UHFFFAOYSA-N
XLogP2.31
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[1-(oxolan-2-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114433352
4-chloro-5-(1-cyclopropylbutan-2-ylamino)-2-propan-2-ylpyridazin-3-one
CID 114438367
4-chloro-5-[[(1R)-1-[(3S)-oxan-3-yl]ethyl]amino]-2-piperidin-4-ylpyridazin-3-one
CID 168964362
5-chloro-2-(cyclopropylmethyl)-4-[1-(oxolan-3-yl)ethylamino]pyridazin-3-one
CID 114443407
4-chloro-5-(cyclohexylamino)-2-propan-2-ylpyridazin-3-one
CID 114431188
4-chloro-5-(cyclopent-3-en-1-ylamino)-2-propan-2-ylpyridazin-3-one
CID 114442196
4-bromo-5-(oxan-4-ylamino)-2-propan-2-ylpyridazin-3-one
CID 114433742
4-chloro-5-(1-phenylethylamino)-2-propan-2-ylpyridazin-3-one
CID 114431888
4-chloro-5-[(1-oxothian-4-yl)amino]-2-propan-2-ylpyridazin-3-one
CID 114442369
4-chloro-5-[(2,3-dimethylcyclopentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 114439128
4-chloro-5-[1-(5-methylthiophen-2-yl)propan-2-ylamino]-2-propan-2-ylpyridazin-3-one
CID 114438732
4-chloro-5-(1-cyclohexylethylamino)-2-ethylpyridazin-3-one
CID 114437060

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one (CID 114443415) is 4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one is CC(Nc1cnn(C(C)C)c(=O)c1Cl)C1CCOC1.
What is the InChIKey of 4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is MZCWNDIRNZDIEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-8(2)17-13(18)12(14)11(6-15-17)16-9(3)10-4-5-19-7-10/h6,8-10,16H,4-5,7H2,1-3H3.
What are the key properties of 4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 285.78 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[1-(oxolan-3-yl)ethylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 114443415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).