4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid

C18H16N4O5S — CID 23645155

IUPAC4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid
SMILESCc1nc2ccc(S(=O)(=O)O)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIInChI=1S/C18H16N4O5S/c1-8-14-15(12-7-11(28(25,26)27)5-6-13(12)19-8)18(24)22(17(14)23)16-9(2)20-21(4)10(16)3/h5-7H,1-4H3,(H,25,26,27)
InChIKeyZUTJYMVGCIDKBY-UHFFFAOYSA-N
MW400.42 g/mol
LogP1.94
Rot. Bonds2

About 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid

4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid (PubChem CID 23645155) has the molecular formula C18H16N4O5S and a molecular weight of 400.42 g/mol. Its IUPAC name is 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid.

Molecular Properties

Compound Name4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid
PubChem CID23645155
Molecular FormulaC18H16N4O5S
Molecular Weight400.42 g/mol
Exact Mass400.08
IUPAC Name4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid
SMILESCc1nc2ccc(S(=O)(=O)O)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O
InChIInChI=1S/C18H16N4O5S/c1-8-14-15(12-7-11(28(25,26)27)5-6-13(12)19-8)18(24)22(17(14)23)16-9(2)20-21(4)10(16)3/h5-7H,1-4H3,(H,25,26,27)
InChIKeyZUTJYMVGCIDKBY-UHFFFAOYSA-N
XLogP1.94
TPSA122.46 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.42
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid?
The IUPAC name of 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid (CID 23645155) is 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid.
What is the SMILES notation for 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid?
The canonical SMILES for 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid is Cc1nc2ccc(S(=O)(=O)O)cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O.
What is the InChIKey of 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid?
The InChIKey is ZUTJYMVGCIDKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5S/c1-8-14-15(12-7-11(28(25,26)27)5-6-13(12)19-8)18(24)22(17(14)23)16-9(2)20-21(4)10(16)3/h5-7H,1-4H3,(H,25,26,27).
What are the key properties of 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid?
4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid has a molecular weight of 400.42 g/mol, XLogP of 1.94, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonic acid is sourced from PubChem (CID 23645155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).