tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate

C20H21BrN2O5S — CID 118683940

IUPACtert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate
SMILESCc1cn2nc(-c3cccc(Br)c3)cc2c(OS(C)(=O)=O)c1C(=O)OC(C)(C)C
InChIInChI=1S/C20H21BrN2O5S/c1-12-11-23-16(10-15(22-23)13-7-6-8-14(21)9-13)18(28-29(5,25)26)17(12)19(24)27-20(2,3)4/h6-11H,1-5H3
InChIKeyRDYQWEFBGICKRE-UHFFFAOYSA-N
MW481.37 g/mol
LogP4.37
Rot. Bonds4

About tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate

tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate (PubChem CID 118683940) has the molecular formula C20H21BrN2O5S and a molecular weight of 481.37 g/mol. Its IUPAC name is tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate
PubChem CID118683940
Molecular FormulaC20H21BrN2O5S
Molecular Weight481.37 g/mol
Exact Mass480.04
IUPAC Nametert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate
SMILESCc1cn2nc(-c3cccc(Br)c3)cc2c(OS(C)(=O)=O)c1C(=O)OC(C)(C)C
InChIInChI=1S/C20H21BrN2O5S/c1-12-11-23-16(10-15(22-23)13-7-6-8-14(21)9-13)18(28-29(5,25)26)17(12)19(24)27-20(2,3)4/h6-11H,1-5H3
InChIKeyRDYQWEFBGICKRE-UHFFFAOYSA-N
XLogP4.37
TPSA86.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.37
LogP ≤ 54.37
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 tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate?
The IUPAC name of tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate (CID 118683940) is tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate.
What is the SMILES notation for tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate?
The canonical SMILES for tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate is Cc1cn2nc(-c3cccc(Br)c3)cc2c(OS(C)(=O)=O)c1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate?
The InChIKey is RDYQWEFBGICKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5S/c1-12-11-23-16(10-15(22-23)13-7-6-8-14(21)9-13)18(28-29(5,25)26)17(12)19(24)27-20(2,3)4/h6-11H,1-5H3.
What are the key properties of tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate?
tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate has a molecular weight of 481.37 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylate is sourced from PubChem (CID 118683940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).