1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone

C9H12N2O3S — CID 105485518

IUPAC1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone
SMILESCC(=O)c1c2c(nn1C)CS(=O)(=O)CC2
InChIInChI=1S/C9H12N2O3S/c1-6(12)9-7-3-4-15(13,14)5-8(7)10-11(9)2/h3-5H2,1-2H3
InChIKeyVEKQVORDZKXLLI-UHFFFAOYSA-N
MW228.27 g/mol
LogP0.09
Rot. Bonds1

About 1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone

1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone (PubChem CID 105485518) has the molecular formula C9H12N2O3S and a molecular weight of 228.27 g/mol. Its IUPAC name is 1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone
PubChem CID105485518
Molecular FormulaC9H12N2O3S
Molecular Weight228.27 g/mol
Exact Mass228.06
IUPAC Name1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone
SMILESCC(=O)c1c2c(nn1C)CS(=O)(=O)CC2
InChIInChI=1S/C9H12N2O3S/c1-6(12)9-7-3-4-15(13,14)5-8(7)10-11(9)2/h3-5H2,1-2H3
InChIKeyVEKQVORDZKXLLI-UHFFFAOYSA-N
XLogP0.09
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone with MolForge

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Related Compounds

2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-amine
CID 105453536
2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde
CID 105452702
6,6-dioxo-2-propan-2-yl-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-amine
CID 105486952
2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carboxylic acid
CID 15008414
2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazole-3-carbonyl chloride
CID 15135402
2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbonitrile
CID 105450536
1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone
CID 105467522
N-(cyanomethyl)-N-(4-fluorophenyl)-2-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxamide
CID 166418496
(2-ethyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)methanol
CID 121214505
methyl 2-ethyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylate
CID 121214503
(3-cyclopropyl-1,1-dioxo-1,4-thiazepan-4-yl)-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)methanone
CID 136567193
1-methyl-6,7-dihydro-4H-thiopyrano[3,4-d]pyrazole 5,5-dioxide
CID 130250704

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone?
The IUPAC name of 1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone (CID 105485518) is 1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone?
The canonical SMILES for 1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone is CC(=O)c1c2c(nn1C)CS(=O)(=O)CC2.
What is the InChIKey of 1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone?
The InChIKey is VEKQVORDZKXLLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O3S/c1-6(12)9-7-3-4-15(13,14)5-8(7)10-11(9)2/h3-5H2,1-2H3.
What are the key properties of 1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone?
1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone has a molecular weight of 228.27 g/mol, XLogP of 0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone is sourced from PubChem (CID 105485518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).