1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone

C8H10N2O3S — CID 105467522

IUPAC1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone
SMILESCC(=O)c1nn(C)c2c1CS(=O)(=O)C2
InChIInChI=1S/C8H10N2O3S/c1-5(11)8-6-3-14(12,13)4-7(6)10(2)9-8/h3-4H2,1-2H3
InChIKeyNBMQZQRINFIENK-UHFFFAOYSA-N
MW214.25 g/mol
LogP0.05
Rot. Bonds1

About 1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone

1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone (PubChem CID 105467522) has the molecular formula C8H10N2O3S and a molecular weight of 214.25 g/mol. Its IUPAC name is 1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone
PubChem CID105467522
Molecular FormulaC8H10N2O3S
Molecular Weight214.25 g/mol
Exact Mass214.04
IUPAC Name1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone
SMILESCC(=O)c1nn(C)c2c1CS(=O)(=O)C2
InChIInChI=1S/C8H10N2O3S/c1-5(11)8-6-3-14(12,13)4-7(6)10(2)9-8/h3-4H2,1-2H3
InChIKeyNBMQZQRINFIENK-UHFFFAOYSA-N
XLogP0.05
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.25
LogP ≤ 50.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2-methyl-2,3-dihydroindol-1-yl)-(1-methyl-5,5-dioxo-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl)methanone
CID 71683448
1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone
CID 105485518
2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde
CID 105452702
1-methyl-6-propan-2-yl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 83917892
1-methyl-N-(4-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389066
1-(3-amino-5,5-dioxo-4,6-dihydrothieno[3,4-c]furan-1-yl)ethanone
CID 82393876
1-methyl-N-(2-methylphenyl)-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389064
N-(4-bromophenyl)-1-methyl-5,6-dihydro-4H-cyclopenta[d]pyrazole-3-carboxamide
CID 110389093
2-(3-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-b]pyrrol-1-yl)ethanol
CID 58730364
1-ethyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazole-3-carbaldehyde
CID 105467540
1-methyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid;hydrochloride
CID 75465240
1-(5-bromo-1-methylindazol-3-yl)ethanone
CID 82623224

Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone?
The IUPAC name of 1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone (CID 105467522) is 1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone.
What is the SMILES notation for 1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone?
The canonical SMILES for 1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone is CC(=O)c1nn(C)c2c1CS(=O)(=O)C2.
What is the InChIKey of 1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone?
The InChIKey is NBMQZQRINFIENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O3S/c1-5(11)8-6-3-14(12,13)4-7(6)10(2)9-8/h3-4H2,1-2H3.
What are the key properties of 1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone?
1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone has a molecular weight of 214.25 g/mol, XLogP of 0.05, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone is sourced from PubChem (CID 105467522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).