4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one

C13H20ClN3O3 — CID 106102296

IUPAC4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC2(O)CCOC2C)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3O3/c1-8(2)17-12(18)11(14)10(6-16-17)15-7-13(19)4-5-20-9(13)3/h6,8-9,15,19H,4-5,7H2,1-3H3
InChIKeyYJKFLKYFRRMHEL-UHFFFAOYSA-N
MW301.77 g/mol
LogP1.43
Rot. Bonds4

About 4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one

4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 106102296) has the molecular formula C13H20ClN3O3 and a molecular weight of 301.77 g/mol. Its IUPAC name is 4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID106102296
Molecular FormulaC13H20ClN3O3
Molecular Weight301.77 g/mol
Exact Mass301.12
IUPAC Name4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC2(O)CCOC2C)c(Cl)c1=O
InChIInChI=1S/C13H20ClN3O3/c1-8(2)17-12(18)11(14)10(6-16-17)15-7-13(19)4-5-20-9(13)3/h6,8-9,15,19H,4-5,7H2,1-3H3
InChIKeyYJKFLKYFRRMHEL-UHFFFAOYSA-N
XLogP1.43
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.77
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-5-[[1-(hydroxymethyl)cyclopropyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440791
4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114439346
4-chloro-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440727
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
3-[[(4-amino-3-methyl-1-propan-2-ylpyrazol-5-yl)amino]methyl]-2-methyloxolan-3-ol
CID 106099713
4-chloro-5-[[1-(hydroxymethyl)cyclohexyl]amino]-2-propan-2-ylpyridazin-3-one
CID 114437206
5-[(4-bromophenyl)methylamino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432680
5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
4-chloro-5-[(5-hydroxy-2,2-dimethylpentyl)amino]-2-propan-2-ylpyridazin-3-one
CID 106148961
2-[(5-chloro-6-oxo-1-propan-2-ylpyridazin-4-yl)amino]-N-ethylethanesulfonamide
CID 106338125
3,4,5-trichloro-N-[(3-hydroxy-2-methyloxolan-3-yl)methyl]pyridine-2-carboxamide
CID 107302208
4-chloro-5-[1-(oxolan-2-yl)ethylamino]-2-propan-2-ylpyridazin-3-one
CID 114433352

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one (CID 106102296) is 4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCC2(O)CCOC2C)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is YJKFLKYFRRMHEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3/c1-8(2)17-12(18)11(14)10(6-16-17)15-7-13(19)4-5-20-9(13)3/h6,8-9,15,19H,4-5,7H2,1-3H3.
What are the key properties of 4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 301.77 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-[(3-hydroxy-2-methyloxolan-3-yl)methylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 106102296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).