2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone

C9H13N3O — CID 103133263

IUPAC2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone
SMILESCn1ccc(C(=O)CC2CNC2)n1
InChIInChI=1S/C9H13N3O/c1-12-3-2-8(11-12)9(13)4-7-5-10-6-7/h2-3,7,10H,4-6H2,1H3
InChIKeyCLTLMRHOOAJNGS-UHFFFAOYSA-N
MW179.22 g/mol
LogP0.21
Rot. Bonds3

About 2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone

2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone (PubChem CID 103133263) has the molecular formula C9H13N3O and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone.

Molecular Properties

Compound Name2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone
PubChem CID103133263
Molecular FormulaC9H13N3O
Molecular Weight179.22 g/mol
Exact Mass179.11
IUPAC Name2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone
SMILESCn1ccc(C(=O)CC2CNC2)n1
InChIInChI=1S/C9H13N3O/c1-12-3-2-8(11-12)9(13)4-7-5-10-6-7/h2-3,7,10H,4-6H2,1H3
InChIKeyCLTLMRHOOAJNGS-UHFFFAOYSA-N
XLogP0.21
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone?
The IUPAC name of 2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone (CID 103133263) is 2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone.
What is the SMILES notation for 2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone?
The canonical SMILES for 2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone is Cn1ccc(C(=O)CC2CNC2)n1.
What is the InChIKey of 2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone?
The InChIKey is CLTLMRHOOAJNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O/c1-12-3-2-8(11-12)9(13)4-7-5-10-6-7/h2-3,7,10H,4-6H2,1H3.
What are the key properties of 2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone?
2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone has a molecular weight of 179.22 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(azetidin-3-yl)-1-(1-methylpyrazol-3-yl)ethanone is sourced from PubChem (CID 103133263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).