2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one

C12H18ClN3O — CID 71937201

IUPAC2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
SMILESCC(C)(C)n1ncc(N2CCCC2)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O/c1-12(2,3)16-11(17)10(13)9(8-14-16)15-6-4-5-7-15/h8H,4-7H2,1-3H3
InChIKeyKCLAFNISQDWAMG-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.25
Rot. Bonds1

About 2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one

2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one (PubChem CID 71937201) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is 2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
PubChem CID71937201
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC Name2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one
SMILESCC(C)(C)n1ncc(N2CCCC2)c(Cl)c1=O
InChIInChI=1S/C12H18ClN3O/c1-12(2,3)16-11(17)10(13)9(8-14-16)15-6-4-5-7-15/h8H,4-7H2,1-3H3
InChIKeyKCLAFNISQDWAMG-UHFFFAOYSA-N
XLogP2.25
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one?
The IUPAC name of 2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one (CID 71937201) is 2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one is CC(C)(C)n1ncc(N2CCCC2)c(Cl)c1=O.
What is the InChIKey of 2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one?
The InChIKey is KCLAFNISQDWAMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-12(2,3)16-11(17)10(13)9(8-14-16)15-6-4-5-7-15/h8H,4-7H2,1-3H3.
What are the key properties of 2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one?
2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one has a molecular weight of 255.75 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-chloro-5-pyrrolidin-1-ylpyridazin-3-one is sourced from PubChem (CID 71937201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).