1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C17H13N3O5S — CID 66580911

IUPAC1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1cc(-n2nc(C(=O)O)c3c2-c2ccccc2S(=O)(=O)C3)ccc1=O
InChIInChI=1S/C17H13N3O5S/c1-19-8-10(6-7-14(19)21)20-16-11-4-2-3-5-13(11)26(24,25)9-12(16)15(18-20)17(22)23/h2-8H,9H2,1H3,(H,22,23)
InChIKeyAYRDPIHUGXSBDF-UHFFFAOYSA-N
MW371.37 g/mol
LogP1.22
Rot. Bonds2

About 1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 66580911) has the molecular formula C17H13N3O5S and a molecular weight of 371.37 g/mol. Its IUPAC name is 1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID66580911
Molecular FormulaC17H13N3O5S
Molecular Weight371.37 g/mol
Exact Mass371.06
IUPAC Name1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCn1cc(-n2nc(C(=O)O)c3c2-c2ccccc2S(=O)(=O)C3)ccc1=O
InChIInChI=1S/C17H13N3O5S/c1-19-8-10(6-7-14(19)21)20-16-11-4-2-3-5-13(11)26(24,25)9-12(16)15(18-20)17(22)23/h2-8H,9H2,1H3,(H,22,23)
InChIKeyAYRDPIHUGXSBDF-UHFFFAOYSA-N
XLogP1.22
TPSA111.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.37
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 66580911) is 1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is Cn1cc(-n2nc(C(=O)O)c3c2-c2ccccc2S(=O)(=O)C3)ccc1=O.
What is the InChIKey of 1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is AYRDPIHUGXSBDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O5S/c1-19-8-10(6-7-14(19)21)20-16-11-4-2-3-5-13(11)26(24,25)9-12(16)15(18-20)17(22)23/h2-8H,9H2,1H3,(H,22,23).
What are the key properties of 1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 371.37 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-methyl-6-oxo-3-pyridinyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66580911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).