ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate

C7H11BrN2O3S — CID 175108820

IUPACethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate
SMILESCCOS(=O)(=O)Cc1cc(Br)nn1C
InChIInChI=1S/C7H11BrN2O3S/c1-3-13-14(11,12)5-6-4-7(8)9-10(6)2/h4H,3,5H2,1-2H3
InChIKeyNHPMXGFGWJHILG-UHFFFAOYSA-N
MW283.15 g/mol
LogP1.05
Rot. Bonds4

About ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate

ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate (PubChem CID 175108820) has the molecular formula C7H11BrN2O3S and a molecular weight of 283.15 g/mol. Its IUPAC name is ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate.

Molecular Properties

Compound Nameethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate
PubChem CID175108820
Molecular FormulaC7H11BrN2O3S
Molecular Weight283.15 g/mol
Exact Mass281.97
IUPAC Nameethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate
SMILESCCOS(=O)(=O)Cc1cc(Br)nn1C
InChIInChI=1S/C7H11BrN2O3S/c1-3-13-14(11,12)5-6-4-7(8)9-10(6)2/h4H,3,5H2,1-2H3
InChIKeyNHPMXGFGWJHILG-UHFFFAOYSA-N
XLogP1.05
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.15
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate?
The IUPAC name of ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate (CID 175108820) is ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate.
What is the SMILES notation for ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate?
The canonical SMILES for ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate is CCOS(=O)(=O)Cc1cc(Br)nn1C.
What is the InChIKey of ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate?
The InChIKey is NHPMXGFGWJHILG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrN2O3S/c1-3-13-14(11,12)5-6-4-7(8)9-10(6)2/h4H,3,5H2,1-2H3.
What are the key properties of ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate?
ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate has a molecular weight of 283.15 g/mol, XLogP of 1.05, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3-bromo-1-methylpyrazol-5-yl)methanesulfonate is sourced from PubChem (CID 175108820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).