3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole

C7H10Br2N2S — CID 114692732

IUPAC3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole
SMILESCCSCCn1nc(Br)cc1Br
InChIInChI=1S/C7H10Br2N2S/c1-2-12-4-3-11-7(9)5-6(8)10-11/h5H,2-4H2,1H3
InChIKeyADXLMOUVSBCIIJ-UHFFFAOYSA-N
MW314.05 g/mol
LogP3.16
Rot. Bonds4

About 3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole

3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole (PubChem CID 114692732) has the molecular formula C7H10Br2N2S and a molecular weight of 314.05 g/mol. Its IUPAC name is 3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole.

Molecular Properties

Compound Name3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole
PubChem CID114692732
Molecular FormulaC7H10Br2N2S
Molecular Weight314.05 g/mol
Exact Mass311.89
IUPAC Name3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole
SMILESCCSCCn1nc(Br)cc1Br
InChIInChI=1S/C7H10Br2N2S/c1-2-12-4-3-11-7(9)5-6(8)10-11/h5H,2-4H2,1H3
InChIKeyADXLMOUVSBCIIJ-UHFFFAOYSA-N
XLogP3.16
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.05
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole?
The IUPAC name of 3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole (CID 114692732) is 3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole.
What is the SMILES notation for 3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole?
The canonical SMILES for 3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole is CCSCCn1nc(Br)cc1Br.
What is the InChIKey of 3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole?
The InChIKey is ADXLMOUVSBCIIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10Br2N2S/c1-2-12-4-3-11-7(9)5-6(8)10-11/h5H,2-4H2,1H3.
What are the key properties of 3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole?
3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole has a molecular weight of 314.05 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dibromo-1-(2-ethylsulfanylethyl)pyrazole is sourced from PubChem (CID 114692732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).