2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline

C13H15BrFN3S — CID 79148245

IUPAC2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline
SMILESCCn1nc(C)c(Br)c1CSc1cc(F)ccc1N
InChIInChI=1S/C13H15BrFN3S/c1-3-18-11(13(14)8(2)17-18)7-19-12-6-9(15)4-5-10(12)16/h4-6H,3,7,16H2,1-2H3
InChIKeyRERANHMFMLMTCM-UHFFFAOYSA-N
MW344.25 g/mol
LogP3.99
Rot. Bonds4

About 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline

2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline (PubChem CID 79148245) has the molecular formula C13H15BrFN3S and a molecular weight of 344.25 g/mol. Its IUPAC name is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline.

Molecular Properties

Compound Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline
PubChem CID79148245
Molecular FormulaC13H15BrFN3S
Molecular Weight344.25 g/mol
Exact Mass343.02
IUPAC Name2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline
SMILESCCn1nc(C)c(Br)c1CSc1cc(F)ccc1N
InChIInChI=1S/C13H15BrFN3S/c1-3-18-11(13(14)8(2)17-18)7-19-12-6-9(15)4-5-10(12)16/h4-6H,3,7,16H2,1-2H3
InChIKeyRERANHMFMLMTCM-UHFFFAOYSA-N
XLogP3.99
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 53.99
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 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline?
The IUPAC name of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline (CID 79148245) is 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline.
What is the SMILES notation for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline?
The canonical SMILES for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline is CCn1nc(C)c(Br)c1CSc1cc(F)ccc1N.
What is the InChIKey of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline?
The InChIKey is RERANHMFMLMTCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrFN3S/c1-3-18-11(13(14)8(2)17-18)7-19-12-6-9(15)4-5-10(12)16/h4-6H,3,7,16H2,1-2H3.
What are the key properties of 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline?
2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline has a molecular weight of 344.25 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1-ethyl-3-methylpyrazol-5-yl)methylsulfanyl]-4-fluoroaniline is sourced from PubChem (CID 79148245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).