sodium 3-bromo-1-ethylpyrazole-5-sulfinate

C5H6BrN2NaO2S — CID 167715164

IUPACsodium 3-bromo-1-ethylpyrazole-5-sulfinate
SMILESCCn1nc(Br)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C5H7BrN2O2S.Na/c1-2-8-5(11(9)10)3-4(6)7-8;/h3H,2H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyQDXKVOKXUBISRI-UHFFFAOYSA-M
MW261.08 g/mol
LogP-2.09
Rot. Bonds2

About sodium 3-bromo-1-ethylpyrazole-5-sulfinate

sodium 3-bromo-1-ethylpyrazole-5-sulfinate (PubChem CID 167715164) has the molecular formula C5H6BrN2NaO2S and a molecular weight of 261.08 g/mol. Its IUPAC name is sodium 3-bromo-1-ethylpyrazole-5-sulfinate.

Molecular Properties

Compound Namesodium 3-bromo-1-ethylpyrazole-5-sulfinate
PubChem CID167715164
Molecular FormulaC5H6BrN2NaO2S
Molecular Weight261.08 g/mol
Exact Mass259.92
IUPAC Namesodium 3-bromo-1-ethylpyrazole-5-sulfinate
SMILESCCn1nc(Br)cc1S(=O)[O-].[Na+]
InChIInChI=1S/C5H7BrN2O2S.Na/c1-2-8-5(11(9)10)3-4(6)7-8;/h3H,2H2,1H3,(H,9,10);/q;+1/p-1
InChIKeyQDXKVOKXUBISRI-UHFFFAOYSA-M
XLogP-2.09
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.08
LogP ≤ 5-2.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of sodium 3-bromo-1-ethylpyrazole-5-sulfinate?
The IUPAC name of sodium 3-bromo-1-ethylpyrazole-5-sulfinate (CID 167715164) is sodium 3-bromo-1-ethylpyrazole-5-sulfinate.
What is the SMILES notation for sodium 3-bromo-1-ethylpyrazole-5-sulfinate?
The canonical SMILES for sodium 3-bromo-1-ethylpyrazole-5-sulfinate is CCn1nc(Br)cc1S(=O)[O-].[Na+].
What is the InChIKey of sodium 3-bromo-1-ethylpyrazole-5-sulfinate?
The InChIKey is QDXKVOKXUBISRI-UHFFFAOYSA-M. The full InChI is InChI=1S/C5H7BrN2O2S.Na/c1-2-8-5(11(9)10)3-4(6)7-8;/h3H,2H2,1H3,(H,9,10);/q;+1/p-1.
What are the key properties of sodium 3-bromo-1-ethylpyrazole-5-sulfinate?
sodium 3-bromo-1-ethylpyrazole-5-sulfinate has a molecular weight of 261.08 g/mol, XLogP of -2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 3-bromo-1-ethylpyrazole-5-sulfinate is sourced from PubChem (CID 167715164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).