1-(1-methylpyrazol-3-yl)piperidin-3-one

C9H13N3O — CID 112708703

IUPAC1-(1-methylpyrazol-3-yl)piperidin-3-one
SMILESCn1ccc(N2CCCC(=O)C2)n1
InChIInChI=1S/C9H13N3O/c1-11-6-4-9(10-11)12-5-2-3-8(13)7-12/h4,6H,2-3,5,7H2,1H3
InChIKeyXIHBTESSZWXHGZ-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.59
Rot. Bonds1

About 1-(1-methylpyrazol-3-yl)piperidin-3-one

1-(1-methylpyrazol-3-yl)piperidin-3-one (PubChem CID 112708703) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 1-(1-methylpyrazol-3-yl)piperidin-3-one.

Molecular Properties

Compound Name1-(1-methylpyrazol-3-yl)piperidin-3-one
PubChem CID112708703
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name1-(1-methylpyrazol-3-yl)piperidin-3-one
SMILESCn1ccc(N2CCCC(=O)C2)n1
InChIInChI=1S/C9H13N3O/c1-11-6-4-9(10-11)12-5-2-3-8(13)7-12/h4,6H,2-3,5,7H2,1H3
InChIKeyXIHBTESSZWXHGZ-UHFFFAOYSA-N
XLogP0.59
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methylpyrazol-3-yl)piperidin-3-one?
The IUPAC name of 1-(1-methylpyrazol-3-yl)piperidin-3-one (CID 112708703) is 1-(1-methylpyrazol-3-yl)piperidin-3-one.
What is the SMILES notation for 1-(1-methylpyrazol-3-yl)piperidin-3-one?
The canonical SMILES for 1-(1-methylpyrazol-3-yl)piperidin-3-one is Cn1ccc(N2CCCC(=O)C2)n1.
What is the InChIKey of 1-(1-methylpyrazol-3-yl)piperidin-3-one?
The InChIKey is XIHBTESSZWXHGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-11-6-4-9(10-11)12-5-2-3-8(13)7-12/h4,6H,2-3,5,7H2,1H3.
What are the key properties of 1-(1-methylpyrazol-3-yl)piperidin-3-one?
1-(1-methylpyrazol-3-yl)piperidin-3-one has a molecular weight of 179.22 g/mol, XLogP of 0.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methylpyrazol-3-yl)piperidin-3-one is sourced from PubChem (CID 112708703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).