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

C7H10N2OS — CID 105434549

IUPAC1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one
SMILESCn1[nH]c(=O)c2c1CSCC2
InChIInChI=1S/C7H10N2OS/c1-9-6-4-11-3-2-5(6)7(10)8-9/h2-4H2,1H3,(H,8,10)
InChIKeyKMECJOIZLXXGOI-UHFFFAOYSA-N
MW170.24 g/mol
LogP0.50
Rot. Bonds

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

1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one (PubChem CID 105434549) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one.

Molecular Properties

Compound Name1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one
PubChem CID105434549
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one
SMILESCn1[nH]c(=O)c2c1CSCC2
InChIInChI=1S/C7H10N2OS/c1-9-6-4-11-3-2-5(6)7(10)8-9/h2-4H2,1H3,(H,8,10)
InChIKeyKMECJOIZLXXGOI-UHFFFAOYSA-N
XLogP0.50
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one?
The IUPAC name of 1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one (CID 105434549) is 1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one.
What is the SMILES notation for 1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one?
The canonical SMILES for 1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one is Cn1[nH]c(=O)c2c1CSCC2.
What is the InChIKey of 1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one?
The InChIKey is KMECJOIZLXXGOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-9-6-4-11-3-2-5(6)7(10)8-9/h2-4H2,1H3,(H,8,10).
What are the key properties of 1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one?
1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one has a molecular weight of 170.24 g/mol, XLogP of 0.50, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2,4,5,7-tetrahydrothiopyrano[3,4-c]pyrazol-3-one is sourced from PubChem (CID 105434549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).