5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine

C8H12BrN3O2S — CID 115053194

IUPAC5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine
SMILESNc1cnn(C2CCS(=O)(=O)CC2)c1Br
InChIInChI=1S/C8H12BrN3O2S/c9-8-7(10)5-11-12(8)6-1-3-15(13,14)4-2-6/h5-6H,1-4,10H2
InChIKeyWKDSIOMSLCOXBN-UHFFFAOYSA-N
MW294.17 g/mol
LogP0.98
Rot. Bonds1

About 5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine

5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine (PubChem CID 115053194) has the molecular formula C8H12BrN3O2S and a molecular weight of 294.17 g/mol. Its IUPAC name is 5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine.

Molecular Properties

Compound Name5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine
PubChem CID115053194
Molecular FormulaC8H12BrN3O2S
Molecular Weight294.17 g/mol
Exact Mass292.98
IUPAC Name5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine
SMILESNc1cnn(C2CCS(=O)(=O)CC2)c1Br
InChIInChI=1S/C8H12BrN3O2S/c9-8-7(10)5-11-12(8)6-1-3-15(13,14)4-2-6/h5-6H,1-4,10H2
InChIKeyWKDSIOMSLCOXBN-UHFFFAOYSA-N
XLogP0.98
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.17
LogP ≤ 50.98
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-dioxothian-4-yl)pyrazol-4-amine?
The IUPAC name of 5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine (CID 115053194) is 5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine.
What is the SMILES notation for 5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine?
The canonical SMILES for 5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine is Nc1cnn(C2CCS(=O)(=O)CC2)c1Br.
What is the InChIKey of 5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine?
The InChIKey is WKDSIOMSLCOXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12BrN3O2S/c9-8-7(10)5-11-12(8)6-1-3-15(13,14)4-2-6/h5-6H,1-4,10H2.
What are the key properties of 5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine?
5-bromo-1-(1,1-dioxothian-4-yl)pyrazol-4-amine has a molecular weight of 294.17 g/mol, XLogP of 0.98, 1 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-dioxothian-4-yl)pyrazol-4-amine is sourced from PubChem (CID 115053194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).