3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole

C11H20N2S — CID 139320322

IUPAC3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole
SMILESCCSc1cc(C(C)C(C)C)n(C)n1
InChIInChI=1S/C11H20N2S/c1-6-14-11-7-10(13(5)12-11)9(4)8(2)3/h7-9H,6H2,1-5H3
InChIKeyDFQFPKCZHDIRMY-UHFFFAOYSA-N
MW212.36 g/mol
LogP3.29
Rot. Bonds4

About 3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole

3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole (PubChem CID 139320322) has the molecular formula C11H20N2S and a molecular weight of 212.36 g/mol. Its IUPAC name is 3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole.

Molecular Properties

Compound Name3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole
PubChem CID139320322
Molecular FormulaC11H20N2S
Molecular Weight212.36 g/mol
Exact Mass212.13
IUPAC Name3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole
SMILESCCSc1cc(C(C)C(C)C)n(C)n1
InChIInChI=1S/C11H20N2S/c1-6-14-11-7-10(13(5)12-11)9(4)8(2)3/h7-9H,6H2,1-5H3
InChIKeyDFQFPKCZHDIRMY-UHFFFAOYSA-N
XLogP3.29
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.36
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole?
The IUPAC name of 3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole (CID 139320322) is 3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole.
What is the SMILES notation for 3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole?
The canonical SMILES for 3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole is CCSc1cc(C(C)C(C)C)n(C)n1.
What is the InChIKey of 3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole?
The InChIKey is DFQFPKCZHDIRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2S/c1-6-14-11-7-10(13(5)12-11)9(4)8(2)3/h7-9H,6H2,1-5H3.
What are the key properties of 3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole?
3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole has a molecular weight of 212.36 g/mol, XLogP of 3.29, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfanyl-1-methyl-5-(3-methylbutan-2-yl)pyrazole is sourced from PubChem (CID 139320322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).