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

C13H16FN3OS — CID 81191085

IUPAC4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
SMILESCCc1cc(CS(=O)c2ccc(N)c(F)c2)n(C)n1
InChIInChI=1S/C13H16FN3OS/c1-3-9-6-10(17(2)16-9)8-19(18)11-4-5-13(15)12(14)7-11/h4-7H,3,8,15H2,1-2H3
InChIKeyUEHRKHAIAFDMKY-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.01
Rot. Bonds4

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

4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline (PubChem CID 81191085) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
PubChem CID81191085
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
SMILESCCc1cc(CS(=O)c2ccc(N)c(F)c2)n(C)n1
InChIInChI=1S/C13H16FN3OS/c1-3-9-6-10(17(2)16-9)8-19(18)11-4-5-13(15)12(14)7-11/h4-7H,3,8,15H2,1-2H3
InChIKeyUEHRKHAIAFDMKY-UHFFFAOYSA-N
XLogP2.01
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 52.01
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-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline?
The IUPAC name of 4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline (CID 81191085) is 4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline?
The canonical SMILES for 4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline is CCc1cc(CS(=O)c2ccc(N)c(F)c2)n(C)n1.
What is the InChIKey of 4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline?
The InChIKey is UEHRKHAIAFDMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-3-9-6-10(17(2)16-9)8-19(18)11-4-5-13(15)12(14)7-11/h4-7H,3,8,15H2,1-2H3.
What are the key properties of 4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline?
4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline has a molecular weight of 281.36 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline is sourced from PubChem (CID 81191085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).