3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide

C13H21N3O2S — CID 103019129

IUPAC3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide
SMILESCn1nccc1CCC1(C2CCS(=O)(=O)C2)CNC1
InChIInChI=1S/C13H21N3O2S/c1-16-12(3-6-15-16)2-5-13(9-14-10-13)11-4-7-19(17,18)8-11/h3,6,11,14H,2,4-5,7-10H2,1H3
InChIKeyYVKXZMBKXBLTAG-UHFFFAOYSA-N
MW283.40 g/mol
LogP0.38
Rot. Bonds4

About 3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide

3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide (PubChem CID 103019129) has the molecular formula C13H21N3O2S and a molecular weight of 283.40 g/mol. Its IUPAC name is 3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide.

Molecular Properties

Compound Name3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide
PubChem CID103019129
Molecular FormulaC13H21N3O2S
Molecular Weight283.40 g/mol
Exact Mass283.14
IUPAC Name3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide
SMILESCn1nccc1CCC1(C2CCS(=O)(=O)C2)CNC1
InChIInChI=1S/C13H21N3O2S/c1-16-12(3-6-15-16)2-5-13(9-14-10-13)11-4-7-19(17,18)8-11/h3,6,11,14H,2,4-5,7-10H2,1H3
InChIKeyYVKXZMBKXBLTAG-UHFFFAOYSA-N
XLogP0.38
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.40
LogP ≤ 50.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-[(4-chlorophenyl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
CID 79451612
2-(1,1-dioxothiolan-3-yl)-N-ethyl-4-(2-methylpyrazol-3-yl)butan-1-amine
CID 103014281
3-[1-bromo-4-(2-methylpyrazol-3-yl)butan-2-yl]thiolane 1,1-dioxide
CID 103018361
3-[3-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidin-3-yl]thiolane 1,1-dioxide
CID 79452117
3-[3-[(2-ethyl-5-methylpyrazol-3-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
CID 79452321
5-[2-[3-(4-fluorophenyl)azetidin-3-yl]ethyl]-1-methylpyrazole
CID 103019187
3-[3-(2-propan-2-ylsulfonylethyl)azetidin-3-yl]thiolane 1,1-dioxide
CID 106734964
[2-[2-(2-methylpyrazol-3-yl)ethyl]-2-bicyclo[2.2.1]heptanyl]methanol
CID 103017855
3-[3-(ethoxymethyl)azetidin-3-yl]thiolane 1,1-dioxide
CID 103985370
5-[2-(2-cyclopropylpyrrolidin-2-yl)ethyl]-1-methylpyrazole
CID 103010977
3-[3-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methyl]azetidin-3-yl]thiolane 1,1-dioxide
CID 79452118
1,3,3-trimethyl-2-[2-(2-methylpyrazol-3-yl)ethyl]bicyclo[2.2.1]heptan-2-ol
CID 103006613

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide?
The IUPAC name of 3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide (CID 103019129) is 3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide.
What is the SMILES notation for 3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide?
The canonical SMILES for 3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide is Cn1nccc1CCC1(C2CCS(=O)(=O)C2)CNC1.
What is the InChIKey of 3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide?
The InChIKey is YVKXZMBKXBLTAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S/c1-16-12(3-6-15-16)2-5-13(9-14-10-13)11-4-7-19(17,18)8-11/h3,6,11,14H,2,4-5,7-10H2,1H3.
What are the key properties of 3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide?
3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide has a molecular weight of 283.40 g/mol, XLogP of 0.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-(2-methylpyrazol-3-yl)ethyl]azetidin-3-yl]thiolane 1,1-dioxide is sourced from PubChem (CID 103019129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).