1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole

C12H13BrN2O3S — CID 2237824

IUPAC1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole
SMILESCCOc1cc(S(=O)(=O)n2ccc(C)n2)ccc1Br
InChIInChI=1S/C12H13BrN2O3S/c1-3-18-12-8-10(4-5-11(12)13)19(16,17)15-7-6-9(2)14-15/h4-8H,3H2,1-2H3
InChIKeyPDSJLIUEFYHEJX-UHFFFAOYSA-N
MW345.22 g/mol
LogP2.59
Rot. Bonds4

About 1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole

1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole (PubChem CID 2237824) has the molecular formula C12H13BrN2O3S and a molecular weight of 345.22 g/mol. Its IUPAC name is 1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole.

Molecular Properties

Compound Name1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole
PubChem CID2237824
Molecular FormulaC12H13BrN2O3S
Molecular Weight345.22 g/mol
Exact Mass343.98
IUPAC Name1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole
SMILESCCOc1cc(S(=O)(=O)n2ccc(C)n2)ccc1Br
InChIInChI=1S/C12H13BrN2O3S/c1-3-18-12-8-10(4-5-11(12)13)19(16,17)15-7-6-9(2)14-15/h4-8H,3H2,1-2H3
InChIKeyPDSJLIUEFYHEJX-UHFFFAOYSA-N
XLogP2.59
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.22
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole?
The IUPAC name of 1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole (CID 2237824) is 1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole.
What is the SMILES notation for 1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole?
The canonical SMILES for 1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole is CCOc1cc(S(=O)(=O)n2ccc(C)n2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole?
The InChIKey is PDSJLIUEFYHEJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2O3S/c1-3-18-12-8-10(4-5-11(12)13)19(16,17)15-7-6-9(2)14-15/h4-8H,3H2,1-2H3.
What are the key properties of 1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole?
1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole has a molecular weight of 345.22 g/mol, XLogP of 2.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-ethoxyphenyl)sulfonyl-3-methylpyrazole is sourced from PubChem (CID 2237824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).