4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline

C11H12FN3O2S — CID 165472918

IUPAC4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
SMILESCS(=O)(=O)c1cnn(Cc2cc(F)ccc2N)c1
InChIInChI=1S/C11H12FN3O2S/c1-18(16,17)10-5-14-15(7-10)6-8-4-9(12)2-3-11(8)13/h2-5,7H,6,13H2,1H3
InChIKeyQXNXSVCXCJRGIN-UHFFFAOYSA-N
MW269.30 g/mol
LogP1.06
Rot. Bonds3

About 4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline

4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline (PubChem CID 165472918) has the molecular formula C11H12FN3O2S and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
PubChem CID165472918
Molecular FormulaC11H12FN3O2S
Molecular Weight269.30 g/mol
Exact Mass269.06
IUPAC Name4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
SMILESCS(=O)(=O)c1cnn(Cc2cc(F)ccc2N)c1
InChIInChI=1S/C11H12FN3O2S/c1-18(16,17)10-5-14-15(7-10)6-8-4-9(12)2-3-11(8)13/h2-5,7H,6,13H2,1H3
InChIKeyQXNXSVCXCJRGIN-UHFFFAOYSA-N
XLogP1.06
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-chloropyrazol-1-yl)methyl]-4-fluoroaniline
CID 61036280
[3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
CID 165481482
1-[(2-chloro-5-fluorophenyl)methyl]pyrazole-4-sulfonyl chloride
CID 102619521
3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
CID 165480925
2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline
CID 165472921
4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole
CID 154786420
[2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
CID 165479602
1-[2-(4-fluorophenyl)sulfonylethyl]-4-methylsulfonylpyrazole
CID 138020578
[3-[(4-methylsulfonylpyrazol-1-yl)methyl]furan-2-yl]methanamine
CID 165477574
[5-fluoro-2-(4-methylsulfonylpyrazol-1-yl)phenyl]methanol
CID 165472365
N-methyl-1-[5-[(4-methylsulfonylpyrazol-1-yl)methyl]furan-2-yl]methanamine
CID 165481352
1-[(2-fluorophenyl)methyl]pyrazole-4-sulfonamide
CID 79001284

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline?
The IUPAC name of 4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline (CID 165472918) is 4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for 4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline is CS(=O)(=O)c1cnn(Cc2cc(F)ccc2N)c1.
What is the InChIKey of 4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline?
The InChIKey is QXNXSVCXCJRGIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FN3O2S/c1-18(16,17)10-5-14-15(7-10)6-8-4-9(12)2-3-11(8)13/h2-5,7H,6,13H2,1H3.
What are the key properties of 4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline?
4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline has a molecular weight of 269.30 g/mol, XLogP of 1.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 165472918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).