3-tert-butyl-1-methyl-5-methylsulfanylpyrazole

C9H16N2S — CID 2777151

IUPAC3-tert-butyl-1-methyl-5-methylsulfanylpyrazole
SMILESCSc1cc(C(C)(C)C)nn1C
InChIInChI=1S/C9H16N2S/c1-9(2,3)7-6-8(12-5)11(4)10-7/h6H,1-5H3
InChIKeyWSWBYABCPTXXRZ-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.44
Rot. Bonds1

About 3-tert-butyl-1-methyl-5-methylsulfanylpyrazole

3-tert-butyl-1-methyl-5-methylsulfanylpyrazole (PubChem CID 2777151) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-tert-butyl-1-methyl-5-methylsulfanylpyrazole.

Molecular Properties

Compound Name3-tert-butyl-1-methyl-5-methylsulfanylpyrazole
PubChem CID2777151
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-tert-butyl-1-methyl-5-methylsulfanylpyrazole
SMILESCSc1cc(C(C)(C)C)nn1C
InChIInChI=1S/C9H16N2S/c1-9(2,3)7-6-8(12-5)11(4)10-7/h6H,1-5H3
InChIKeyWSWBYABCPTXXRZ-UHFFFAOYSA-N
XLogP2.44
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-methyl-5-methylsulfanylpyrazole?
The IUPAC name of 3-tert-butyl-1-methyl-5-methylsulfanylpyrazole (CID 2777151) is 3-tert-butyl-1-methyl-5-methylsulfanylpyrazole.
What is the SMILES notation for 3-tert-butyl-1-methyl-5-methylsulfanylpyrazole?
The canonical SMILES for 3-tert-butyl-1-methyl-5-methylsulfanylpyrazole is CSc1cc(C(C)(C)C)nn1C.
What is the InChIKey of 3-tert-butyl-1-methyl-5-methylsulfanylpyrazole?
The InChIKey is WSWBYABCPTXXRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-9(2,3)7-6-8(12-5)11(4)10-7/h6H,1-5H3.
What are the key properties of 3-tert-butyl-1-methyl-5-methylsulfanylpyrazole?
3-tert-butyl-1-methyl-5-methylsulfanylpyrazole has a molecular weight of 184.31 g/mol, XLogP of 2.44, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-1-methyl-5-methylsulfanylpyrazole is sourced from PubChem (CID 2777151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).