5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole

C12H21N3S — CID 66289931

IUPAC5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole
SMILESCCc1cc(CSCC2CNC2)n(CC)n1
InChIInChI=1S/C12H21N3S/c1-3-11-5-12(15(4-2)14-11)9-16-8-10-6-13-7-10/h5,10,13H,3-4,6-9H2,1-2H3
InChIKeyOFFMXISCMWUBOE-UHFFFAOYSA-N
MW239.39 g/mol
LogP1.92
Rot. Bonds6

About 5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole

5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole (PubChem CID 66289931) has the molecular formula C12H21N3S and a molecular weight of 239.39 g/mol. Its IUPAC name is 5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole.

Molecular Properties

Compound Name5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole
PubChem CID66289931
Molecular FormulaC12H21N3S
Molecular Weight239.39 g/mol
Exact Mass239.15
IUPAC Name5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole
SMILESCCc1cc(CSCC2CNC2)n(CC)n1
InChIInChI=1S/C12H21N3S/c1-3-11-5-12(15(4-2)14-11)9-16-8-10-6-13-7-10/h5,10,13H,3-4,6-9H2,1-2H3
InChIKeyOFFMXISCMWUBOE-UHFFFAOYSA-N
XLogP1.92
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.39
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole?
The IUPAC name of 5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole (CID 66289931) is 5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole.
What is the SMILES notation for 5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole?
The canonical SMILES for 5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole is CCc1cc(CSCC2CNC2)n(CC)n1.
What is the InChIKey of 5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole?
The InChIKey is OFFMXISCMWUBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3S/c1-3-11-5-12(15(4-2)14-11)9-16-8-10-6-13-7-10/h5,10,13H,3-4,6-9H2,1-2H3.
What are the key properties of 5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole?
5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole has a molecular weight of 239.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidin-3-ylmethylsulfanylmethyl)-1,3-diethylpyrazole is sourced from PubChem (CID 66289931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).