2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one

C12H16ClN3O — CID 114394198

IUPAC2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one
SMILESO=c1cc(N2CCCC2)cnn1C/C=C/CCl
InChIInChI=1S/C12H16ClN3O/c13-5-1-2-8-16-12(17)9-11(10-14-16)15-6-3-4-7-15/h1-2,9-10H,3-8H2/b2-1+
InChIKeyGIUFPTPEAWIEAZ-OWOJBTEDSA-N
MW253.73 g/mol
LogP1.64
Rot. Bonds4

About 2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one

2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one (PubChem CID 114394198) has the molecular formula C12H16ClN3O and a molecular weight of 253.73 g/mol. Its IUPAC name is 2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one.

Molecular Properties

Compound Name2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one
PubChem CID114394198
Molecular FormulaC12H16ClN3O
Molecular Weight253.73 g/mol
Exact Mass253.10
IUPAC Name2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one
SMILESO=c1cc(N2CCCC2)cnn1C/C=C/CCl
InChIInChI=1S/C12H16ClN3O/c13-5-1-2-8-16-12(17)9-11(10-14-16)15-6-3-4-7-15/h1-2,9-10H,3-8H2/b2-1+
InChIKeyGIUFPTPEAWIEAZ-OWOJBTEDSA-N
XLogP1.64
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.73
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)acetaldehyde
CID 114396121
ethyl (E)-4-(6-oxo-4-piperidin-1-ylpyridazin-1-yl)but-2-enoate
CID 114393911
2-(3-oxobutyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396028
2-[3-(methylamino)propyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114394517
2-(2-cyclopropyl-2-oxoethyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114396025
5-pyrrolidin-1-yl-2-(pyrrolidin-2-ylmethyl)pyridazin-3-one
CID 114395863
2-[(4-chloro-2-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114395515
2-[(2-chloro-3-pyridinyl)methyl]-5-pyrrolidin-1-ylpyridazin-3-one
CID 114395520
2-(2-piperidin-2-ylethyl)-5-pyrrolidin-1-ylpyridazin-3-one
CID 114395871
2-[2-(methylamino)propyl]-5-piperidin-1-ylpyridazin-3-one
CID 114394668
methyl 2-hydroxy-2-methyl-3-(6-oxo-4-pyrrolidin-1-ylpyridazin-1-yl)propanoate
CID 114393825
2-[2-(4-aminopyrazol-1-yl)ethyl]-5-piperidin-1-ylpyridazin-3-one
CID 114393541

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The IUPAC name of 2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one (CID 114394198) is 2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one.
What is the SMILES notation for 2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The canonical SMILES for 2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one is O=c1cc(N2CCCC2)cnn1C/C=C/CCl.
What is the InChIKey of 2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one?
The InChIKey is GIUFPTPEAWIEAZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H16ClN3O/c13-5-1-2-8-16-12(17)9-11(10-14-16)15-6-3-4-7-15/h1-2,9-10H,3-8H2/b2-1+.
What are the key properties of 2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one?
2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one has a molecular weight of 253.73 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-chlorobut-2-enyl]-5-pyrrolidin-1-ylpyridazin-3-one is sourced from PubChem (CID 114394198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).