5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one

C13H21N3O — CID 105496764

IUPAC5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one
SMILESCC(C)(C)n1ncc(CCC2(N)CC2)cc1=O
InChIInChI=1S/C13H21N3O/c1-12(2,3)16-11(17)8-10(9-15-16)4-5-13(14)6-7-13/h8-9H,4-7,14H2,1-3H3
InChIKeyREXISJMHDBOKEK-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.42
Rot. Bonds3

About 5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one

5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one (PubChem CID 105496764) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one.

Molecular Properties

Compound Name5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one
PubChem CID105496764
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one
SMILESCC(C)(C)n1ncc(CCC2(N)CC2)cc1=O
InChIInChI=1S/C13H21N3O/c1-12(2,3)16-11(17)8-10(9-15-16)4-5-13(14)6-7-13/h8-9H,4-7,14H2,1-3H3
InChIKeyREXISJMHDBOKEK-UHFFFAOYSA-N
XLogP1.42
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-(1-Aminocyclopropyl)-2-ethylpyridazin-3-one
CID 84767900
5-(1-Aminocyclopropyl)-2-tert-butylpyridazin-3-one
CID 84779714
4-[2-(1-aminocyclopropyl)ethyl]-1H-pyridazin-6-one
CID 105438121
6-[2-(1-Aminocyclopropyl)ethyl]-2-ethylpyridazin-3-one
CID 105460675
5-[2-(1-Aminocyclopropyl)ethyl]-2-ethylpyridazin-3-one
CID 105460676
6-[2-(1-Aminocyclopropyl)ethyl]-2-propan-2-ylpyridazin-3-one
CID 105477958

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one?
The IUPAC name of 5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one (CID 105496764) is 5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one.
What is the SMILES notation for 5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one?
The canonical SMILES for 5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one is CC(C)(C)n1ncc(CCC2(N)CC2)cc1=O.
What is the InChIKey of 5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one?
The InChIKey is REXISJMHDBOKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-12(2,3)16-11(17)8-10(9-15-16)4-5-13(14)6-7-13/h8-9H,4-7,14H2,1-3H3.
What are the key properties of 5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one?
5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one has a molecular weight of 235.33 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(1-aminocyclopropyl)ethyl]-2-tert-butylpyridazin-3-one is sourced from PubChem (CID 105496764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).