2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline

C11H12FN3OS — CID 82882069

IUPAC2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCn1ccc(CS(=O)c2ccc(N)c(F)c2)n1
InChIInChI=1S/C11H12FN3OS/c1-15-5-4-8(14-15)7-17(16)9-2-3-11(13)10(12)6-9/h2-6H,7,13H2,1H3
InChIKeyQLIHVEKDZBWCHP-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.45
Rot. Bonds3

About 2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline

2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline (PubChem CID 82882069) has the molecular formula C11H12FN3OS and a molecular weight of 253.30 g/mol. Its IUPAC name is 2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline.

Molecular Properties

Compound Name2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline
PubChem CID82882069
Molecular FormulaC11H12FN3OS
Molecular Weight253.30 g/mol
Exact Mass253.07
IUPAC Name2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline
SMILESCn1ccc(CS(=O)c2ccc(N)c(F)c2)n1
InChIInChI=1S/C11H12FN3OS/c1-15-5-4-8(14-15)7-17(16)9-2-3-11(13)10(12)6-9/h2-6H,7,13H2,1H3
InChIKeyQLIHVEKDZBWCHP-UHFFFAOYSA-N
XLogP1.45
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.45
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-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
CID 81191085
2-fluoro-4-[(1-methylindazol-3-yl)methylsulfinyl]aniline
CID 81192416
2-chloro-5-[(1-methylpyrazol-3-yl)methylsulfinyl]benzoic acid
CID 113371874
2-fluoro-4-(imidazo[2,1-b][1,3]thiazol-6-ylmethylsulfinyl)aniline
CID 115335456
2-methyl-4-[(1-propan-2-ylpyrazol-3-yl)methylsulfinyl]aniline
CID 81182330
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-fluoro-4-pentylsulfinylaniline
CID 81190922
4-[(4-chloro-1-ethyl-3-methylpyrazol-5-yl)methylsulfinyl]-2-fluoroaniline
CID 81190496
4-(2,2-difluoroethylsulfinyl)-2-fluoroaniline
CID 81190420
2-fluoro-4-[(2-fluoro-4-methoxyphenyl)methylsulfinyl]aniline
CID 102879980

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline?
The IUPAC name of 2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline (CID 82882069) is 2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline.
What is the SMILES notation for 2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline?
The canonical SMILES for 2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline is Cn1ccc(CS(=O)c2ccc(N)c(F)c2)n1.
What is the InChIKey of 2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline?
The InChIKey is QLIHVEKDZBWCHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3OS/c1-15-5-4-8(14-15)7-17(16)9-2-3-11(13)10(12)6-9/h2-6H,7,13H2,1H3.
What are the key properties of 2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline?
2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline has a molecular weight of 253.30 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[(1-methylpyrazol-3-yl)methylsulfinyl]aniline is sourced from PubChem (CID 82882069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).