4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline

C15H20BrN3S — CID 79533903

IUPAC4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCCC(CC)n1ccc(CSc2cc(Br)ccc2N)n1
InChIInChI=1S/C15H20BrN3S/c1-3-13(4-2)19-8-7-12(18-19)10-20-15-9-11(16)5-6-14(15)17/h5-9,13H,3-4,10,17H2,1-2H3
InChIKeyGWYFDONFDDPDML-UHFFFAOYSA-N
MW354.32 g/mol
LogP4.88
Rot. Bonds6

About 4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline

4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline (PubChem CID 79533903) has the molecular formula C15H20BrN3S and a molecular weight of 354.32 g/mol. Its IUPAC name is 4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline.

Molecular Properties

Compound Name4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
PubChem CID79533903
Molecular FormulaC15H20BrN3S
Molecular Weight354.32 g/mol
Exact Mass353.06
IUPAC Name4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline
SMILESCCC(CC)n1ccc(CSc2cc(Br)ccc2N)n1
InChIInChI=1S/C15H20BrN3S/c1-3-13(4-2)19-8-7-12(18-19)10-20-15-9-11(16)5-6-14(15)17/h5-9,13H,3-4,10,17H2,1-2H3
InChIKeyGWYFDONFDDPDML-UHFFFAOYSA-N
XLogP4.88
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.32
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline?
The IUPAC name of 4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline (CID 79533903) is 4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline.
What is the SMILES notation for 4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline?
The canonical SMILES for 4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline is CCC(CC)n1ccc(CSc2cc(Br)ccc2N)n1.
What is the InChIKey of 4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline?
The InChIKey is GWYFDONFDDPDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3S/c1-3-13(4-2)19-8-7-12(18-19)10-20-15-9-11(16)5-6-14(15)17/h5-9,13H,3-4,10,17H2,1-2H3.
What are the key properties of 4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline?
4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline has a molecular weight of 354.32 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[(1-pentan-3-ylpyrazol-3-yl)methylsulfanyl]aniline is sourced from PubChem (CID 79533903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).