1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole

C11H20N2OS — CID 99839133

IUPAC1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole
SMILESCCn1cc(OCCSCC(C)C)cn1
InChIInChI=1S/C11H20N2OS/c1-4-13-8-11(7-12-13)14-5-6-15-9-10(2)3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyCYZAUUAEUCXHED-UHFFFAOYSA-N
MW228.36 g/mol
LogP2.67
Rot. Bonds7

About 1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole

1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole (PubChem CID 99839133) has the molecular formula C11H20N2OS and a molecular weight of 228.36 g/mol. Its IUPAC name is 1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole.

Molecular Properties

Compound Name1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole
PubChem CID99839133
Molecular FormulaC11H20N2OS
Molecular Weight228.36 g/mol
Exact Mass228.13
IUPAC Name1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole
SMILESCCn1cc(OCCSCC(C)C)cn1
InChIInChI=1S/C11H20N2OS/c1-4-13-8-11(7-12-13)14-5-6-15-9-10(2)3/h7-8,10H,4-6,9H2,1-3H3
InChIKeyCYZAUUAEUCXHED-UHFFFAOYSA-N
XLogP2.67
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole?
The IUPAC name of 1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole (CID 99839133) is 1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole.
What is the SMILES notation for 1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole?
The canonical SMILES for 1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole is CCn1cc(OCCSCC(C)C)cn1.
What is the InChIKey of 1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole?
The InChIKey is CYZAUUAEUCXHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2OS/c1-4-13-8-11(7-12-13)14-5-6-15-9-10(2)3/h7-8,10H,4-6,9H2,1-3H3.
What are the key properties of 1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole?
1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole has a molecular weight of 228.36 g/mol, XLogP of 2.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[2-(2-methylpropylsulfanyl)ethoxy]pyrazole is sourced from PubChem (CID 99839133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).