5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol

C8H11BrN2O3S — CID 117232265

IUPAC5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol
SMILESO=S1(=O)CCCC1Cn1ncc(O)c1Br
InChIInChI=1S/C8H11BrN2O3S/c9-8-7(12)4-10-11(8)5-6-2-1-3-15(6,13)14/h4,6,12H,1-3,5H2
InChIKeyOGDLJOTTYVOGFE-UHFFFAOYSA-N
MW295.16 g/mol
LogP0.93
Rot. Bonds2

About 5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol

5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol (PubChem CID 117232265) has the molecular formula C8H11BrN2O3S and a molecular weight of 295.16 g/mol. Its IUPAC name is 5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol.

Molecular Properties

Compound Name5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol
PubChem CID117232265
Molecular FormulaC8H11BrN2O3S
Molecular Weight295.16 g/mol
Exact Mass293.97
IUPAC Name5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol
SMILESO=S1(=O)CCCC1Cn1ncc(O)c1Br
InChIInChI=1S/C8H11BrN2O3S/c9-8-7(12)4-10-11(8)5-6-2-1-3-15(6,13)14/h4,6,12H,1-3,5H2
InChIKeyOGDLJOTTYVOGFE-UHFFFAOYSA-N
XLogP0.93
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.16
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol?
The IUPAC name of 5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol (CID 117232265) is 5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol.
What is the SMILES notation for 5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol?
The canonical SMILES for 5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol is O=S1(=O)CCCC1Cn1ncc(O)c1Br.
What is the InChIKey of 5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol?
The InChIKey is OGDLJOTTYVOGFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrN2O3S/c9-8-7(12)4-10-11(8)5-6-2-1-3-15(6,13)14/h4,6,12H,1-3,5H2.
What are the key properties of 5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol?
5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol has a molecular weight of 295.16 g/mol, XLogP of 0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[(1,1-dioxothiolan-2-yl)methyl]pyrazol-4-ol is sourced from PubChem (CID 117232265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).