4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one

C13H21ClN4O — CID 106026687

IUPAC4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC2CCCN2C)c(Cl)c1=O
InChIInChI=1S/C13H21ClN4O/c1-9(2)18-13(19)12(14)11(8-16-18)15-7-10-5-4-6-17(10)3/h8-10,15H,4-7H2,1-3H3
InChIKeyOPHWZVUWRYBTDZ-UHFFFAOYSA-N
MW284.79 g/mol
LogP1.98
Rot. Bonds4

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

4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one (PubChem CID 106026687) has the molecular formula C13H21ClN4O and a molecular weight of 284.79 g/mol. Its IUPAC name is 4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
PubChem CID106026687
Molecular FormulaC13H21ClN4O
Molecular Weight284.79 g/mol
Exact Mass284.14
IUPAC Name4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
SMILESCC(C)n1ncc(NCC2CCCN2C)c(Cl)c1=O
InChIInChI=1S/C13H21ClN4O/c1-9(2)18-13(19)12(14)11(8-16-18)15-7-10-5-4-6-17(10)3/h8-10,15H,4-7H2,1-3H3
InChIKeyOPHWZVUWRYBTDZ-UHFFFAOYSA-N
XLogP1.98
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-5-[(1-ethylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114432598
4-chloro-2-methyl-5-[(1-methylpiperidin-2-yl)methylamino]pyridazin-3-one
CID 114417794
4-chloro-2-[2-(dimethylamino)ethyl]-5-[(1-methylpyrrolidin-2-yl)methylamino]pyridazin-3-one
CID 106026691
4-chloro-2-(2-methoxyethyl)-5-[(1-methylpiperidin-2-yl)methylamino]pyridazin-3-one
CID 114436261
4-chloro-5-(2-methylpropylamino)-2-propan-2-ylpyridazin-3-one
CID 114431553
4-chloro-2-propan-2-yl-5-(thiolan-3-ylmethylamino)pyridazin-3-one
CID 107296696
4-chloro-2-propan-2-yl-5-[2-[(2R)-pyrrolidin-2-yl]ethylamino]pyridazin-3-one
CID 104973090
4-chloro-5-(cyclohexylamino)-2-propan-2-ylpyridazin-3-one
CID 114431188
5-(butylamino)-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114432150
4-chloro-5-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-propan-2-ylpyridazin-3-one
CID 114440727
4-chloro-5-[(1-hydroxy-3-methylcyclohexyl)methylamino]-2-propan-2-ylpyridazin-3-one
CID 114439346
5-[[(E)-4-aminobut-2-enyl]amino]-4-chloro-2-propan-2-ylpyridazin-3-one
CID 114447233

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The IUPAC name of 4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one (CID 106026687) is 4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one is CC(C)n1ncc(NCC2CCCN2C)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
The InChIKey is OPHWZVUWRYBTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN4O/c1-9(2)18-13(19)12(14)11(8-16-18)15-7-10-5-4-6-17(10)3/h8-10,15H,4-7H2,1-3H3.
What are the key properties of 4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one?
4-chloro-5-[(1-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one has a molecular weight of 284.79 g/mol, XLogP of 1.98, 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-methylpyrrolidin-2-yl)methylamino]-2-propan-2-ylpyridazin-3-one is sourced from PubChem (CID 106026687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).