5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole

C13H24N2S — CID 58264046

IUPAC5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole
SMILESCn1nc(SCC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C13H24N2S/c1-12(2,3)9-16-11-8-10(13(4,5)6)15(7)14-11/h8H,9H2,1-7H3
InChIKeyNJRHWTLTWXYLHL-UHFFFAOYSA-N
MW240.42 g/mol
LogP3.86
Rot. Bonds2

About 5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole

5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole (PubChem CID 58264046) has the molecular formula C13H24N2S and a molecular weight of 240.42 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole.

Molecular Properties

Compound Name5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole
PubChem CID58264046
Molecular FormulaC13H24N2S
Molecular Weight240.42 g/mol
Exact Mass240.17
IUPAC Name5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole
SMILESCn1nc(SCC(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C13H24N2S/c1-12(2,3)9-16-11-8-10(13(4,5)6)15(7)14-11/h8H,9H2,1-7H3
InChIKeyNJRHWTLTWXYLHL-UHFFFAOYSA-N
XLogP3.86
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.42
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole?
The IUPAC name of 5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole (CID 58264046) is 5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole.
What is the SMILES notation for 5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole?
The canonical SMILES for 5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole is Cn1nc(SCC(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole?
The InChIKey is NJRHWTLTWXYLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2S/c1-12(2,3)9-16-11-8-10(13(4,5)6)15(7)14-11/h8H,9H2,1-7H3.
What are the key properties of 5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole?
5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole has a molecular weight of 240.42 g/mol, XLogP of 3.86, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-(2,2-dimethylpropylsulfanyl)-1-methylpyrazole is sourced from PubChem (CID 58264046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).