3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline

C11H13N3O2S — CID 165480925

IUPAC3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
SMILESCS(=O)(=O)c1cnn(Cc2cccc(N)c2)c1
InChIInChI=1S/C11H13N3O2S/c1-17(15,16)11-6-13-14(8-11)7-9-3-2-4-10(12)5-9/h2-6,8H,7,12H2,1H3
InChIKeyZQJXTDXOHMYTAX-UHFFFAOYSA-N
MW251.31 g/mol
LogP0.92
Rot. Bonds3

About 3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline

3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline (PubChem CID 165480925) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline.

Molecular Properties

Compound Name3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
PubChem CID165480925
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
SMILESCS(=O)(=O)c1cnn(Cc2cccc(N)c2)c1
InChIInChI=1S/C11H13N3O2S/c1-17(15,16)11-6-13-14(8-11)7-9-3-2-4-10(12)5-9/h2-6,8H,7,12H2,1H3
InChIKeyZQJXTDXOHMYTAX-UHFFFAOYSA-N
XLogP0.92
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 50.92
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

4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole
CID 154786420
3-[(4-methoxypyrazol-1-yl)methyl]aniline
CID 138319963
1-[(3-chlorophenyl)methyl]pyrazole-4-sulfonamide
CID 63278705
[2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
CID 165479602
4-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
CID 165472918
1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-4-sulfonamide
CID 79001292
1-[(3-methylphenyl)methyl]pyrazol-4-amine
CID 7017120
[3-fluoro-4-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
CID 165481482
6-[(4-methylsulfonylpyrazol-1-yl)methyl]pyridine-2-carboxylic acid
CID 165480007
2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline
CID 165472921
1-[(3-chlorophenyl)methyl]pyrazol-4-amine
CID 7017127
1-methyl-4-[[4-(3-methylsulfonylphenyl)pyrazol-1-yl]methyl]pyrazole
CID 118864180

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline?
The IUPAC name of 3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline (CID 165480925) is 3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline.
What is the SMILES notation for 3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline?
The canonical SMILES for 3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline is CS(=O)(=O)c1cnn(Cc2cccc(N)c2)c1.
What is the InChIKey of 3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline?
The InChIKey is ZQJXTDXOHMYTAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-17(15,16)11-6-13-14(8-11)7-9-3-2-4-10(12)5-9/h2-6,8H,7,12H2,1H3.
What are the key properties of 3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline?
3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline has a molecular weight of 251.31 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline is sourced from PubChem (CID 165480925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).