2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid

C16H13BrN2O5S — CID 118683941

IUPAC2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid
SMILESCc1cn2nc(-c3cccc(Br)c3)cc2c(OS(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C16H13BrN2O5S/c1-9-8-19-13(15(14(9)16(20)21)24-25(2,22)23)7-12(18-19)10-4-3-5-11(17)6-10/h3-8H,1-2H3,(H,20,21)
InChIKeyFPHRZCAXCWHKCE-UHFFFAOYSA-N
MW425.26 g/mol
LogP3.11
Rot. Bonds4

About 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid

2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid (PubChem CID 118683941) has the molecular formula C16H13BrN2O5S and a molecular weight of 425.26 g/mol. Its IUPAC name is 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid
PubChem CID118683941
Molecular FormulaC16H13BrN2O5S
Molecular Weight425.26 g/mol
Exact Mass423.97
IUPAC Name2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid
SMILESCc1cn2nc(-c3cccc(Br)c3)cc2c(OS(C)(=O)=O)c1C(=O)O
InChIInChI=1S/C16H13BrN2O5S/c1-9-8-19-13(15(14(9)16(20)21)24-25(2,22)23)7-12(18-19)10-4-3-5-11(17)6-10/h3-8H,1-2H3,(H,20,21)
InChIKeyFPHRZCAXCWHKCE-UHFFFAOYSA-N
XLogP3.11
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.26
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid?
The IUPAC name of 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid (CID 118683941) is 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid.
What is the SMILES notation for 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid?
The canonical SMILES for 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid is Cc1cn2nc(-c3cccc(Br)c3)cc2c(OS(C)(=O)=O)c1C(=O)O.
What is the InChIKey of 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid?
The InChIKey is FPHRZCAXCWHKCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN2O5S/c1-9-8-19-13(15(14(9)16(20)21)24-25(2,22)23)7-12(18-19)10-4-3-5-11(17)6-10/h3-8H,1-2H3,(H,20,21).
What are the key properties of 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid?
2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid has a molecular weight of 425.26 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-6-methyl-4-methylsulfonyloxypyrazolo[1,5-a]pyridine-5-carboxylic acid is sourced from PubChem (CID 118683941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).