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

C13H16FN3OS — CID 81191250

IUPAC4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline
SMILESCCn1nc(C)cc1CS(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H16FN3OS/c1-3-17-10(6-9(2)16-17)8-19(18)11-4-5-13(15)12(14)7-11/h4-7H,3,8,15H2,1-2H3
InChIKeyKCKNZEKGRSHINN-UHFFFAOYSA-N
MW281.36 g/mol
LogP2.24
Rot. Bonds4

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

4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline (PubChem CID 81191250) has the molecular formula C13H16FN3OS and a molecular weight of 281.36 g/mol. Its IUPAC name is 4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline.

Molecular Properties

Compound Name4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline
PubChem CID81191250
Molecular FormulaC13H16FN3OS
Molecular Weight281.36 g/mol
Exact Mass281.10
IUPAC Name4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline
SMILESCCn1nc(C)cc1CS(=O)c1ccc(N)c(F)c1
InChIInChI=1S/C13H16FN3OS/c1-3-17-10(6-9(2)16-17)8-19(18)11-4-5-13(15)12(14)7-11/h4-7H,3,8,15H2,1-2H3
InChIKeyKCKNZEKGRSHINN-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
CID 81190496
4-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
CID 81191085
2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline
CID 82882069
3-[(1,3-diethylpyrazol-5-yl)methylsulfinyl]aniline
CID 81180286
2-fluoro-4-pentylsulfinylaniline
CID 81190922
2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline
CID 81192416
1-(2-amino-5-fluorophenyl)-2-(2-ethyl-5-methylpyrazol-3-yl)ethanone
CID 82685309
2-fluoro-4-(methoxymethylsulfinyl)aniline
CID 81191003
4-[(3,4-dichlorophenyl)methylsulfinyl]-2-fluoroaniline
CID 81190837
2-fluoro-4-[(4-propan-2-ylphenyl)methylsulfinyl]aniline
CID 81191175
2-chloro-4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]aniline
CID 81202572
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879980

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline?
The IUPAC name of 4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline (CID 81191250) is 4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline.
What is the SMILES notation for 4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline?
The canonical SMILES for 4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline is CCn1nc(C)cc1CS(=O)c1ccc(N)c(F)c1.
What is the InChIKey of 4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline?
The InChIKey is KCKNZEKGRSHINN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FN3OS/c1-3-17-10(6-9(2)16-17)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-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline?
4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline has a molecular weight of 281.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfinyl]-2-fluoroaniline is sourced from PubChem (CID 81191250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).