1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

C18H14N2O4S — CID 66579057

IUPAC1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c3c2-c2ccccc2S(=O)(=O)C3)cc1
InChIInChI=1S/C18H14N2O4S/c1-11-6-8-12(9-7-11)20-17-13-4-2-3-5-15(13)25(23,24)10-14(17)16(19-20)18(21)22/h2-9H,10H2,1H3,(H,21,22)
InChIKeyCLSCJAXTXBHJIK-UHFFFAOYSA-N
MW354.39 g/mol
LogP2.83
Rot. Bonds2

About 1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid

1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (PubChem CID 66579057) has the molecular formula C18H14N2O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is 1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
PubChem CID66579057
Molecular FormulaC18H14N2O4S
Molecular Weight354.39 g/mol
Exact Mass354.07
IUPAC Name1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid
SMILESCc1ccc(-n2nc(C(=O)O)c3c2-c2ccccc2S(=O)(=O)C3)cc1
InChIInChI=1S/C18H14N2O4S/c1-11-6-8-12(9-7-11)20-17-13-4-2-3-5-15(13)25(23,24)10-14(17)16(19-20)18(21)22/h2-9H,10H2,1H3,(H,21,22)
InChIKeyCLSCJAXTXBHJIK-UHFFFAOYSA-N
XLogP2.83
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The IUPAC name of 1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid (CID 66579057) is 1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid.
What is the SMILES notation for 1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The canonical SMILES for 1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is Cc1ccc(-n2nc(C(=O)O)c3c2-c2ccccc2S(=O)(=O)C3)cc1.
What is the InChIKey of 1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
The InChIKey is CLSCJAXTXBHJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14N2O4S/c1-11-6-8-12(9-7-11)20-17-13-4-2-3-5-15(13)25(23,24)10-14(17)16(19-20)18(21)22/h2-9H,10H2,1H3,(H,21,22).
What are the key properties of 1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid?
1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid has a molecular weight of 354.39 g/mol, XLogP of 2.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-5,5-dioxo-4H-thiochromeno[3,4-d]pyrazole-3-carboxylic acid is sourced from PubChem (CID 66579057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).