2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde

C7H8N2O3S — CID 105452702

IUPAC2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde
SMILESCn1nc2c(c1C=O)CS(=O)(=O)C2
InChIInChI=1S/C7H8N2O3S/c1-9-7(2-10)5-3-13(11,12)4-6(5)8-9/h2H,3-4H2,1H3
InChIKeySJMGCDAFRPQXFM-UHFFFAOYSA-N
MW200.22 g/mol
LogP-0.34
Rot. Bonds1

About 2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde

2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde (PubChem CID 105452702) has the molecular formula C7H8N2O3S and a molecular weight of 200.22 g/mol. Its IUPAC name is 2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde
PubChem CID105452702
Molecular FormulaC7H8N2O3S
Molecular Weight200.22 g/mol
Exact Mass200.03
IUPAC Name2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde
SMILESCn1nc2c(c1C=O)CS(=O)(=O)C2
InChIInChI=1S/C7H8N2O3S/c1-9-7(2-10)5-3-13(11,12)4-6(5)8-9/h2H,3-4H2,1H3
InChIKeySJMGCDAFRPQXFM-UHFFFAOYSA-N
XLogP-0.34
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.22
LogP ≤ 5-0.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbonitrile
CID 105450536
2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-amine
CID 105453536
1-(2-methyl-6,6-dioxo-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-yl)ethanone
CID 105485518
1-ethyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazole-3-carbaldehyde
CID 105467540
3-methoxy-2-propan-2-yl-4,6-dihydrothieno[3,4-c]pyrazole 5,5-dioxide
CID 59050155
1-(1-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-d]pyrazol-3-yl)ethanone
CID 105467522
4-chloro-1,3-dimethylpyrazole-5-carbaldehyde
CID 50896588
4-amino-1-methyl-3-propylpyrazole-5-carbaldehyde
CID 175381778
6,6-dioxo-2-propan-2-yl-5,7-dihydro-4H-thiopyrano[3,4-c]pyrazol-3-amine
CID 105486952
4-bromo-1-methyl-3-(2-methylpropyl)pyrazole-5-carbaldehyde
CID 83912887
1,6-dimethyl-5,7-dihydro-4H-pyrazolo[5,4-c]pyridine-3-carbaldehyde
CID 83863026
2,2-dimethyl-N-[2-(4-methylphenyl)-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazol-3-yl]propanamide
CID 5140889

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde?
The IUPAC name of 2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde (CID 105452702) is 2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde?
The canonical SMILES for 2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde is Cn1nc2c(c1C=O)CS(=O)(=O)C2.
What is the InChIKey of 2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde?
The InChIKey is SJMGCDAFRPQXFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O3S/c1-9-7(2-10)5-3-13(11,12)4-6(5)8-9/h2H,3-4H2,1H3.
What are the key properties of 2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde?
2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde has a molecular weight of 200.22 g/mol, XLogP of -0.34, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5,5-dioxo-4,6-dihydrothieno[3,4-c]pyrazole-3-carbaldehyde is sourced from PubChem (CID 105452702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).