5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid

C10H10N2O4S — CID 121214500

IUPAC5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid
SMILESC#CCn1nc2c(c1C(=O)O)CS(=O)(=O)CC2
InChIInChI=1S/C10H10N2O4S/c1-2-4-12-9(10(13)14)7-6-17(15,16)5-3-8(7)11-12/h1H,3-6H2,(H,13,14)
InChIKeyRUPJETWQVLZGCJ-UHFFFAOYSA-N
MW254.27 g/mol
LogP-0.31
Rot. Bonds2

About 5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid

5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid (PubChem CID 121214500) has the molecular formula C10H10N2O4S and a molecular weight of 254.27 g/mol. Its IUPAC name is 5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid
PubChem CID121214500
Molecular FormulaC10H10N2O4S
Molecular Weight254.27 g/mol
Exact Mass254.04
IUPAC Name5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid
SMILESC#CCn1nc2c(c1C(=O)O)CS(=O)(=O)CC2
InChIInChI=1S/C10H10N2O4S/c1-2-4-12-9(10(13)14)7-6-17(15,16)5-3-8(7)11-12/h1H,3-6H2,(H,13,14)
InChIKeyRUPJETWQVLZGCJ-UHFFFAOYSA-N
XLogP-0.31
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.27
LogP ≤ 5-0.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid?
The IUPAC name of 5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid (CID 121214500) is 5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid.
What is the SMILES notation for 5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid?
The canonical SMILES for 5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid is C#CCn1nc2c(c1C(=O)O)CS(=O)(=O)CC2.
What is the InChIKey of 5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid?
The InChIKey is RUPJETWQVLZGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O4S/c1-2-4-12-9(10(13)14)7-6-17(15,16)5-3-8(7)11-12/h1H,3-6H2,(H,13,14).
What are the key properties of 5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid?
5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid has a molecular weight of 254.27 g/mol, XLogP of -0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-dioxo-2-prop-2-ynyl-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazole-3-carboxylic acid is sourced from PubChem (CID 121214500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).