4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole

C11H11BrN2O4S — CID 17379629

IUPAC4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole
SMILESCOc1ccc(S(=O)(=O)n2cc(Br)cn2)cc1OC
InChIInChI=1S/C11H11BrN2O4S/c1-17-10-4-3-9(5-11(10)18-2)19(15,16)14-7-8(12)6-13-14/h3-7H,1-2H3
InChIKeyBLRJJCOBGBPOKM-UHFFFAOYSA-N
MW347.19 g/mol
LogP1.90
Rot. Bonds4

About 4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole

4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole (PubChem CID 17379629) has the molecular formula C11H11BrN2O4S and a molecular weight of 347.19 g/mol. Its IUPAC name is 4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole.

Molecular Properties

Compound Name4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole
PubChem CID17379629
Molecular FormulaC11H11BrN2O4S
Molecular Weight347.19 g/mol
Exact Mass345.96
IUPAC Name4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole
SMILESCOc1ccc(S(=O)(=O)n2cc(Br)cn2)cc1OC
InChIInChI=1S/C11H11BrN2O4S/c1-17-10-4-3-9(5-11(10)18-2)19(15,16)14-7-8(12)6-13-14/h3-7H,1-2H3
InChIKeyBLRJJCOBGBPOKM-UHFFFAOYSA-N
XLogP1.90
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.19
LogP ≤ 51.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole?
The IUPAC name of 4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole (CID 17379629) is 4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole.
What is the SMILES notation for 4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole?
The canonical SMILES for 4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole is COc1ccc(S(=O)(=O)n2cc(Br)cn2)cc1OC.
What is the InChIKey of 4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole?
The InChIKey is BLRJJCOBGBPOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O4S/c1-17-10-4-3-9(5-11(10)18-2)19(15,16)14-7-8(12)6-13-14/h3-7H,1-2H3.
What are the key properties of 4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole?
4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole has a molecular weight of 347.19 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3,4-dimethoxyphenyl)sulfonylpyrazole is sourced from PubChem (CID 17379629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).