3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole

C11H20N2S — CID 118885944

IUPAC3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole
SMILESCCc1cc(SCC(C)(C)C)nn1C
InChIInChI=1S/C11H20N2S/c1-6-9-7-10(12-13(9)5)14-8-11(2,3)4/h7H,6,8H2,1-5H3
InChIKeyGBYSVFDKQFIARG-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.12
Rot. Bonds3

About 3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole

3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole (PubChem CID 118885944) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole.

Molecular Properties

Compound Name3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole
PubChem CID118885944
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole
SMILESCCc1cc(SCC(C)(C)C)nn1C
InChIInChI=1S/C11H20N2S/c1-6-9-7-10(12-13(9)5)14-8-11(2,3)4/h7H,6,8H2,1-5H3
InChIKeyGBYSVFDKQFIARG-UHFFFAOYSA-N
XLogP3.12
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole?
The IUPAC name of 3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole (CID 118885944) is 3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole.
What is the SMILES notation for 3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole?
The canonical SMILES for 3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole is CCc1cc(SCC(C)(C)C)nn1C.
What is the InChIKey of 3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole?
The InChIKey is GBYSVFDKQFIARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-6-9-7-10(12-13(9)5)14-8-11(2,3)4/h7H,6,8H2,1-5H3.
What are the key properties of 3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole?
3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole has a molecular weight of 212.36 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropylsulfanyl)-5-ethyl-1-methylpyrazole is sourced from PubChem (CID 118885944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).