1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one

C8H12N2OS — CID 105441306

IUPAC1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one
SMILESCCn1[nH]c(=O)c2c1CSCC2
InChIInChI=1S/C8H12N2OS/c1-2-10-7-5-12-4-3-6(7)8(11)9-10/h2-5H2,1H3,(H,9,11)
InChIKeyJDXJSRVMKPEDRM-UHFFFAOYSA-N
MW184.26 g/mol
LogP0.99
Rot. Bonds1

About 1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one

1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one (PubChem CID 105441306) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one.

Molecular Properties

Compound Name1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one
PubChem CID105441306
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one
SMILESCCn1[nH]c(=O)c2c1CSCC2
InChIInChI=1S/C8H12N2OS/c1-2-10-7-5-12-4-3-6(7)8(11)9-10/h2-5H2,1H3,(H,9,11)
InChIKeyJDXJSRVMKPEDRM-UHFFFAOYSA-N
XLogP0.99
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one?
The IUPAC name of 1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one (CID 105441306) is 1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one.
What is the SMILES notation for 1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one?
The canonical SMILES for 1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one is CCn1[nH]c(=O)c2c1CSCC2.
What is the InChIKey of 1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one?
The InChIKey is JDXJSRVMKPEDRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-2-10-7-5-12-4-3-6(7)8(11)9-10/h2-5H2,1H3,(H,9,11).
What are the key properties of 1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one?
1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one has a molecular weight of 184.26 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one is sourced from PubChem (CID 105441306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).