3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one

C14H19N3O2 — CID 91627382

IUPAC3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC(Oc2ccc(C)nn2)C1
InChIInChI=1S/C14H19N3O2/c1-10(2)8-14(18)17-7-6-12(9-17)19-13-5-4-11(3)15-16-13/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyLEFJQACZXQPKQX-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.73
Rot. Bonds3

About 3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one

3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one (PubChem CID 91627382) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one
PubChem CID91627382
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one
SMILESCC(C)=CC(=O)N1CCC(Oc2ccc(C)nn2)C1
InChIInChI=1S/C14H19N3O2/c1-10(2)8-14(18)17-7-6-12(9-17)19-13-5-4-11(3)15-16-13/h4-5,8,12H,6-7,9H2,1-3H3
InChIKeyLEFJQACZXQPKQX-UHFFFAOYSA-N
XLogP1.73
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 100626334
CID 100628544
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CID 72717290
CID 72717290
CID 72717291
CID 72717291
CID 72717293
CID 72717293
CID 72717304
CID 72717304
CID 91627374
CID 91627374
CID 91627386
CID 91627386
CID 91627780
CID 91627780
CID 91627791
CID 91627791

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one?
The IUPAC name of 3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one (CID 91627382) is 3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one.
What is the SMILES notation for 3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one?
The canonical SMILES for 3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one is CC(C)=CC(=O)N1CCC(Oc2ccc(C)nn2)C1.
What is the InChIKey of 3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one?
The InChIKey is LEFJQACZXQPKQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-10(2)8-14(18)17-7-6-12(9-17)19-13-5-4-11(3)15-16-13/h4-5,8,12H,6-7,9H2,1-3H3.
What are the key properties of 3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one?
3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one has a molecular weight of 261.32 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[3-(6-methylpyridazin-3-yl)oxypyrrolidin-1-yl]but-2-en-1-one is sourced from PubChem (CID 91627382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).