[1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate

C24H23N3O4S — CID 59961817

IUPAC[1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate
SMILESCc1nc2c(C)ccc(C(=O)c3cnn(C)c3OS(=O)(=O)c3ccccc3)c2c(C)c1C
InChIInChI=1S/C24H23N3O4S/c1-14-11-12-19(21-16(3)15(2)17(4)26-22(14)21)23(28)20-13-25-27(5)24(20)31-32(29,30)18-9-7-6-8-10-18/h6-13H,1-5H3
InChIKeyUUTNDJZJGVMIPZ-UHFFFAOYSA-N
MW449.53 g/mol
LogP4.20
Rot. Bonds5

About [1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate

[1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate (PubChem CID 59961817) has the molecular formula C24H23N3O4S and a molecular weight of 449.53 g/mol. Its IUPAC name is [1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate.

Molecular Properties

Compound Name[1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate
PubChem CID59961817
Molecular FormulaC24H23N3O4S
Molecular Weight449.53 g/mol
Exact Mass449.14
IUPAC Name[1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate
SMILESCc1nc2c(C)ccc(C(=O)c3cnn(C)c3OS(=O)(=O)c3ccccc3)c2c(C)c1C
InChIInChI=1S/C24H23N3O4S/c1-14-11-12-19(21-16(3)15(2)17(4)26-22(14)21)23(28)20-13-25-27(5)24(20)31-32(29,30)18-9-7-6-8-10-18/h6-13H,1-5H3
InChIKeyUUTNDJZJGVMIPZ-UHFFFAOYSA-N
XLogP4.20
TPSA91.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.53
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate?
The IUPAC name of [1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate (CID 59961817) is [1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate.
What is the SMILES notation for [1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate?
The canonical SMILES for [1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate is Cc1nc2c(C)ccc(C(=O)c3cnn(C)c3OS(=O)(=O)c3ccccc3)c2c(C)c1C.
What is the InChIKey of [1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate?
The InChIKey is UUTNDJZJGVMIPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O4S/c1-14-11-12-19(21-16(3)15(2)17(4)26-22(14)21)23(28)20-13-25-27(5)24(20)31-32(29,30)18-9-7-6-8-10-18/h6-13H,1-5H3.
What are the key properties of [1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate?
[1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate has a molecular weight of 449.53 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-methyl-4-(2,3,4,8-tetramethylquinoline-5-carbonyl)pyrazol-5-yl] benzenesulfonate is sourced from PubChem (CID 59961817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).