4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline

C10H9BrFN3O2S — CID 165481548

IUPAC4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline
SMILESCS(=O)(=O)c1cnn(-c2cc(Br)c(F)cc2N)c1
InChIInChI=1S/C10H9BrFN3O2S/c1-18(16,17)6-4-14-15(5-6)10-2-7(11)8(12)3-9(10)13/h2-5H,13H2,1H3
InChIKeyBXUIVWZKFZCWRW-UHFFFAOYSA-N
MW334.17 g/mol
LogP1.76
Rot. Bonds2

About 4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline

4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline (PubChem CID 165481548) has the molecular formula C10H9BrFN3O2S and a molecular weight of 334.17 g/mol. Its IUPAC name is 4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline.

Molecular Properties

Compound Name4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline
PubChem CID165481548
Molecular FormulaC10H9BrFN3O2S
Molecular Weight334.17 g/mol
Exact Mass332.96
IUPAC Name4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline
SMILESCS(=O)(=O)c1cnn(-c2cc(Br)c(F)cc2N)c1
InChIInChI=1S/C10H9BrFN3O2S/c1-18(16,17)6-4-14-15(5-6)10-2-7(11)8(12)3-9(10)13/h2-5H,13H2,1H3
InChIKeyBXUIVWZKFZCWRW-UHFFFAOYSA-N
XLogP1.76
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.17
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline?
The IUPAC name of 4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline (CID 165481548) is 4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline.
What is the SMILES notation for 4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline?
The canonical SMILES for 4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline is CS(=O)(=O)c1cnn(-c2cc(Br)c(F)cc2N)c1.
What is the InChIKey of 4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline?
The InChIKey is BXUIVWZKFZCWRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9BrFN3O2S/c1-18(16,17)6-4-14-15(5-6)10-2-7(11)8(12)3-9(10)13/h2-5H,13H2,1H3.
What are the key properties of 4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline?
4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline has a molecular weight of 334.17 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)aniline is sourced from PubChem (CID 165481548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).