5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine

C14H12BrN3O2S — CID 170960246

IUPAC5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2nc(C)c3nc(Br)ccc32)cc1
InChIInChI=1S/C14H12BrN3O2S/c1-9-3-5-11(6-4-9)21(19,20)18-12-7-8-13(15)16-14(12)10(2)17-18/h3-8H,1-2H3
InChIKeyWRCXVMXHYLEDME-UHFFFAOYSA-N
MW366.24 g/mol
LogP3.05
Rot. Bonds2

About 5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine

5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine (PubChem CID 170960246) has the molecular formula C14H12BrN3O2S and a molecular weight of 366.24 g/mol. Its IUPAC name is 5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine.

Molecular Properties

Compound Name5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine
PubChem CID170960246
Molecular FormulaC14H12BrN3O2S
Molecular Weight366.24 g/mol
Exact Mass364.98
IUPAC Name5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine
SMILESCc1ccc(S(=O)(=O)n2nc(C)c3nc(Br)ccc32)cc1
InChIInChI=1S/C14H12BrN3O2S/c1-9-3-5-11(6-4-9)21(19,20)18-12-7-8-13(15)16-14(12)10(2)17-18/h3-8H,1-2H3
InChIKeyWRCXVMXHYLEDME-UHFFFAOYSA-N
XLogP3.05
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-(benzenesulfonyl)-5-bromo-3-methylpyrazolo[3,4-b]pyrazine
CID 87600724
4-bromo-1-(4-bromophenyl)sulfonyl-3,5-dimethylpyrazole
CID 22200680
4-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazole
CID 68743668
5-bromo-1-(4-methylphenyl)sulfonylindazole
CID 58137189
1-(4-methoxyphenyl)sulfonyl-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrazole
CID 175729102
1-(4-chlorophenyl)sulfonyl-3,5-dimethyl-4-(4-methylphenyl)sulfonylpyrazole
CID 175728995
5-bromo-2-methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 156524125
2,4,5-trimethyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 174939258
1-(4-methoxyphenyl)sulfonyl-3,5-dimethyl-4-(4-methylphenyl)sulfanylpyrazole
CID 23731442
5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-1,2,4-triazol-3-amine
CID 828557
5-fluoro-1-(4-methylphenyl)sulfonylindazole
CID 132915435
2-bromo-6-methyl-5-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyrazine
CID 58557085

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine?
The IUPAC name of 5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine (CID 170960246) is 5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine.
What is the SMILES notation for 5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine?
The canonical SMILES for 5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine is Cc1ccc(S(=O)(=O)n2nc(C)c3nc(Br)ccc32)cc1.
What is the InChIKey of 5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine?
The InChIKey is WRCXVMXHYLEDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S/c1-9-3-5-11(6-4-9)21(19,20)18-12-7-8-13(15)16-14(12)10(2)17-18/h3-8H,1-2H3.
What are the key properties of 5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine?
5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine has a molecular weight of 366.24 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-methyl-1-(4-methylphenyl)sulfonylpyrazolo[4,5-b]pyridine is sourced from PubChem (CID 170960246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).