3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole

C9H16N2S — CID 122463118

IUPAC3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole
SMILESCCSCCc1cc(CC)n[nH]1
InChIInChI=1S/C9H16N2S/c1-3-8-7-9(11-10-8)5-6-12-4-2/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyQVERKKYJSXAKSD-UHFFFAOYSA-N
MW184.31 g/mol
LogP2.27
Rot. Bonds5

About 3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole

3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole (PubChem CID 122463118) has the molecular formula C9H16N2S and a molecular weight of 184.31 g/mol. Its IUPAC name is 3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole.

Molecular Properties

Compound Name3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole
PubChem CID122463118
Molecular FormulaC9H16N2S
Molecular Weight184.31 g/mol
Exact Mass184.10
IUPAC Name3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole
SMILESCCSCCc1cc(CC)n[nH]1
InChIInChI=1S/C9H16N2S/c1-3-8-7-9(11-10-8)5-6-12-4-2/h7H,3-6H2,1-2H3,(H,10,11)
InChIKeyQVERKKYJSXAKSD-UHFFFAOYSA-N
XLogP2.27
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole?
The IUPAC name of 3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole (CID 122463118) is 3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole.
What is the SMILES notation for 3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole?
The canonical SMILES for 3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole is CCSCCc1cc(CC)n[nH]1.
What is the InChIKey of 3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole?
The InChIKey is QVERKKYJSXAKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2S/c1-3-8-7-9(11-10-8)5-6-12-4-2/h7H,3-6H2,1-2H3,(H,10,11).
What are the key properties of 3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole?
3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole has a molecular weight of 184.31 g/mol, XLogP of 2.27, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2-ethylsulfanylethyl)-1H-pyrazole is sourced from PubChem (CID 122463118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).