4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide

C6H9N3O2S — CID 83817675

IUPAC4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide
SMILESO=S1(=O)CCCNc2cn[nH]c21
InChIInChI=1S/C6H9N3O2S/c10-12(11)3-1-2-7-5-4-8-9-6(5)12/h4,7H,1-3H2,(H,8,9)
InChIKeyGZYBADUMZMCJKI-UHFFFAOYSA-N
MW187.22 g/mol
LogP-0.00
Rot. Bonds

About 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide

4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide (PubChem CID 83817675) has the molecular formula C6H9N3O2S and a molecular weight of 187.22 g/mol. Its IUPAC name is 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide.

Molecular Properties

Compound Name4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide
PubChem CID83817675
Molecular FormulaC6H9N3O2S
Molecular Weight187.22 g/mol
Exact Mass187.04
IUPAC Name4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide
SMILESO=S1(=O)CCCNc2cn[nH]c21
InChIInChI=1S/C6H9N3O2S/c10-12(11)3-1-2-7-5-4-8-9-6(5)12/h4,7H,1-3H2,(H,8,9)
InChIKeyGZYBADUMZMCJKI-UHFFFAOYSA-N
XLogP-0.00
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.22
LogP ≤ 5-0.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide?
The IUPAC name of 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide (CID 83817675) is 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide.
What is the SMILES notation for 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide?
The canonical SMILES for 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide is O=S1(=O)CCCNc2cn[nH]c21.
What is the InChIKey of 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide?
The InChIKey is GZYBADUMZMCJKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O2S/c10-12(11)3-1-2-7-5-4-8-9-6(5)12/h4,7H,1-3H2,(H,8,9).
What are the key properties of 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide?
4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide has a molecular weight of 187.22 g/mol, XLogP of -0.00, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,6,7-tetrahydro-1H-pyrazolo[5,4-b][1,4]thiazepine 8,8-dioxide is sourced from PubChem (CID 83817675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).