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

C18H15N4NaO5S — CID 23672868

IUPACsodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate
SMILESCc1nc2ccc(S(=O)(=O)[O-])cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O.[Na+]
InChIInChI=1S/C18H16N4O5S.Na/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);/q;+1/p-1
InChIKeyHRWBTWYIVJKPGG-UHFFFAOYSA-M
MW422.40 g/mol
LogP-1.40
Rot. Bonds2

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

sodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate (PubChem CID 23672868) has the molecular formula C18H15N4NaO5S and a molecular weight of 422.40 g/mol. Its IUPAC name is sodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate.

Molecular Properties

Compound Namesodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate
PubChem CID23672868
Molecular FormulaC18H15N4NaO5S
Molecular Weight422.40 g/mol
Exact Mass422.07
IUPAC Namesodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate
SMILESCc1nc2ccc(S(=O)(=O)[O-])cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O.[Na+]
InChIInChI=1S/C18H16N4O5S.Na/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);/q;+1/p-1
InChIKeyHRWBTWYIVJKPGG-UHFFFAOYSA-M
XLogP-1.40
TPSA125.29 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 5-1.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 sodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate?
The IUPAC name of sodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate (CID 23672868) is sodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate.
What is the SMILES notation for sodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate?
The canonical SMILES for sodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate is Cc1nc2ccc(S(=O)(=O)[O-])cc2c2c1C(=O)N(c1c(C)nn(C)c1C)C2=O.[Na+].
What is the InChIKey of sodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate?
The InChIKey is HRWBTWYIVJKPGG-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H16N4O5S.Na/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);/q;+1/p-1.
What are the key properties of sodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate?
sodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate has a molecular weight of 422.40 g/mol, XLogP of -1.40, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-methyl-1,3-dioxo-2-(1,3,5-trimethylpyrazol-4-yl)pyrrolo[3,4-c]quinoline-8-sulfonate is sourced from PubChem (CID 23672868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).