5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole

C12H13BrN2S — CID 62402351

IUPAC5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole
SMILESCc1cc(SCc2cccc(Br)c2)n(C)n1
InChIInChI=1S/C12H13BrN2S/c1-9-6-12(15(2)14-9)16-8-10-4-3-5-11(13)7-10/h3-7H,8H2,1-2H3
InChIKeyLHLGLVGNUWAITB-UHFFFAOYSA-N
MW297.22 g/mol
LogP3.78
Rot. Bonds3

About 5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole

5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole (PubChem CID 62402351) has the molecular formula C12H13BrN2S and a molecular weight of 297.22 g/mol. Its IUPAC name is 5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole.

Molecular Properties

Compound Name5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole
PubChem CID62402351
Molecular FormulaC12H13BrN2S
Molecular Weight297.22 g/mol
Exact Mass296.00
IUPAC Name5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole
SMILESCc1cc(SCc2cccc(Br)c2)n(C)n1
InChIInChI=1S/C12H13BrN2S/c1-9-6-12(15(2)14-9)16-8-10-4-3-5-11(13)7-10/h3-7H,8H2,1-2H3
InChIKeyLHLGLVGNUWAITB-UHFFFAOYSA-N
XLogP3.78
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole?
The IUPAC name of 5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole (CID 62402351) is 5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole.
What is the SMILES notation for 5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole?
The canonical SMILES for 5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole is Cc1cc(SCc2cccc(Br)c2)n(C)n1.
What is the InChIKey of 5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole?
The InChIKey is LHLGLVGNUWAITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2S/c1-9-6-12(15(2)14-9)16-8-10-4-3-5-11(13)7-10/h3-7H,8H2,1-2H3.
What are the key properties of 5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole?
5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole has a molecular weight of 297.22 g/mol, XLogP of 3.78, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-bromophenyl)methylsulfanyl]-1,3-dimethylpyrazole is sourced from PubChem (CID 62402351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).