3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one

C13H21N3O — CID 114451530

IUPAC3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one
SMILESCCC(C)n1ccc(CC2CNCCC2=O)n1
InChIInChI=1S/C13H21N3O/c1-3-10(2)16-7-5-12(15-16)8-11-9-14-6-4-13(11)17/h5,7,10-11,14H,3-4,6,8-9H2,1-2H3
InChIKeyBADNPCNLMINLEB-UHFFFAOYSA-N
MW235.33 g/mol
LogP1.58
Rot. Bonds4

About 3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one

3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one (PubChem CID 114451530) has the molecular formula C13H21N3O and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one.

Molecular Properties

Compound Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one
PubChem CID114451530
Molecular FormulaC13H21N3O
Molecular Weight235.33 g/mol
Exact Mass235.17
IUPAC Name3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one
SMILESCCC(C)n1ccc(CC2CNCCC2=O)n1
InChIInChI=1S/C13H21N3O/c1-3-10(2)16-7-5-12(15-16)8-11-9-14-6-4-13(11)17/h5,7,10-11,14H,3-4,6,8-9H2,1-2H3
InChIKeyBADNPCNLMINLEB-UHFFFAOYSA-N
XLogP1.58
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one?
The IUPAC name of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one (CID 114451530) is 3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one.
What is the SMILES notation for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one?
The canonical SMILES for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one is CCC(C)n1ccc(CC2CNCCC2=O)n1.
What is the InChIKey of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one?
The InChIKey is BADNPCNLMINLEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O/c1-3-10(2)16-7-5-12(15-16)8-11-9-14-6-4-13(11)17/h5,7,10-11,14H,3-4,6,8-9H2,1-2H3.
What are the key properties of 3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one?
3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one has a molecular weight of 235.33 g/mol, XLogP of 1.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-butan-2-ylpyrazol-3-yl)methyl]piperidin-4-one is sourced from PubChem (CID 114451530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).