2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine

C14H12BrN3O2S2 — CID 2820405

IUPAC2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine
SMILESCc1nn(S(=O)(=O)c2ccc(-c3ccccn3)s2)c(C)c1Br
InChIInChI=1S/C14H12BrN3O2S2/c1-9-14(15)10(2)18(17-9)22(19,20)13-7-6-12(21-13)11-5-3-4-8-16-11/h3-8H,1-2H3
InChIKeyAQBUTOWLSGYAPV-UHFFFAOYSA-N
MW398.31 g/mol
LogP3.62
Rot. Bonds3

About 2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine

2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine (PubChem CID 2820405) has the molecular formula C14H12BrN3O2S2 and a molecular weight of 398.31 g/mol. Its IUPAC name is 2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine.

Molecular Properties

Compound Name2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine
PubChem CID2820405
Molecular FormulaC14H12BrN3O2S2
Molecular Weight398.31 g/mol
Exact Mass396.96
IUPAC Name2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine
SMILESCc1nn(S(=O)(=O)c2ccc(-c3ccccn3)s2)c(C)c1Br
InChIInChI=1S/C14H12BrN3O2S2/c1-9-14(15)10(2)18(17-9)22(19,20)13-7-6-12(21-13)11-5-3-4-8-16-11/h3-8H,1-2H3
InChIKeyAQBUTOWLSGYAPV-UHFFFAOYSA-N
XLogP3.62
TPSA64.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.31
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine?
The IUPAC name of 2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine (CID 2820405) is 2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine.
What is the SMILES notation for 2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine?
The canonical SMILES for 2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine is Cc1nn(S(=O)(=O)c2ccc(-c3ccccn3)s2)c(C)c1Br.
What is the InChIKey of 2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine?
The InChIKey is AQBUTOWLSGYAPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrN3O2S2/c1-9-14(15)10(2)18(17-9)22(19,20)13-7-6-12(21-13)11-5-3-4-8-16-11/h3-8H,1-2H3.
What are the key properties of 2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine?
2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine has a molecular weight of 398.31 g/mol, XLogP of 3.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-bromo-3,5-dimethylpyrazol-1-yl)sulfonylthiophen-2-yl]pyridine is sourced from PubChem (CID 2820405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).