2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline

C12H15N3O2S — CID 165472921

IUPAC2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline
SMILESCS(=O)(=O)c1cnn(CCc2ccccc2N)c1
InChIInChI=1S/C12H15N3O2S/c1-18(16,17)11-8-14-15(9-11)7-6-10-4-2-3-5-12(10)13/h2-5,8-9H,6-7,13H2,1H3
InChIKeyYUIFEWJHIWEUAA-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.11
Rot. Bonds4

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

2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline (PubChem CID 165472921) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline.

Molecular Properties

Compound Name2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline
PubChem CID165472921
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline
SMILESCS(=O)(=O)c1cnn(CCc2ccccc2N)c1
InChIInChI=1S/C12H15N3O2S/c1-18(16,17)11-8-14-15(9-11)7-6-10-4-2-3-5-12(10)13/h2-5,8-9H,6-7,13H2,1H3
InChIKeyYUIFEWJHIWEUAA-UHFFFAOYSA-N
XLogP1.11
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.11
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-fluoro-2-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
CID 165472918
[2-chloro-3-[(4-methylsulfonylpyrazol-1-yl)methyl]phenyl]methanamine
CID 165479602
(2R)-1-(4-methylsulfonylpyrazol-1-yl)propan-2-amine
CID 165473094
3-[(4-methylsulfonylpyrazol-1-yl)methyl]aniline
CID 165480925
4-methylsulfonyl-1-[(4-methylsulfonylphenyl)methyl]pyrazole
CID 154786420
5-(4-methylsulfonylpyrazol-1-yl)pentan-2-ol
CID 165472463
1-[2-(4-fluorophenyl)sulfonylethyl]-4-methylsulfonylpyrazole
CID 138020578
1-(2-aminoethyl)-N-[(2-ethylphenyl)methyl]pyrazole-4-sulfonamide
CID 106067822
[3-[(4-methylsulfonylpyrazol-1-yl)methyl]furan-2-yl]methanamine
CID 165477574
3-[4-(3-methylsulfonylphenyl)pyrazol-1-yl]propan-1-amine
CID 164608356
(2R)-1-(4-methylsulfonylpyrazol-1-yl)propan-2-ol
CID 165472464
4-methylsulfonyl-1-[3-(oxiran-2-yl)propyl]pyrazole
CID 165481225

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline?
The IUPAC name of 2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline (CID 165472921) is 2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline.
What is the SMILES notation for 2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline?
The canonical SMILES for 2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline is CS(=O)(=O)c1cnn(CCc2ccccc2N)c1.
What is the InChIKey of 2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline?
The InChIKey is YUIFEWJHIWEUAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-18(16,17)11-8-14-15(9-11)7-6-10-4-2-3-5-12(10)13/h2-5,8-9H,6-7,13H2,1H3.
What are the key properties of 2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline?
2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline has a molecular weight of 265.34 g/mol, XLogP of 1.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methylsulfonylpyrazol-1-yl)ethyl]aniline is sourced from PubChem (CID 165472921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).