3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline

C12H15N3O2S — CID 81180741

IUPAC3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline
SMILESCc1cc(CS(=O)(=O)c2cccc(N)c2)n(C)n1
InChIInChI=1S/C12H15N3O2S/c1-9-6-11(15(2)14-9)8-18(16,17)12-5-3-4-10(13)7-12/h3-7H,8,13H2,1-2H3
InChIKeyNILMIPIXLZJZLF-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.28
Rot. Bonds3

About 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline

3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline (PubChem CID 81180741) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline.

Molecular Properties

Compound Name3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline
PubChem CID81180741
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline
SMILESCc1cc(CS(=O)(=O)c2cccc(N)c2)n(C)n1
InChIInChI=1S/C12H15N3O2S/c1-9-6-11(15(2)14-9)8-18(16,17)12-5-3-4-10(13)7-12/h3-7H,8,13H2,1-2H3
InChIKeyNILMIPIXLZJZLF-UHFFFAOYSA-N
XLogP1.28
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.34
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline?
The IUPAC name of 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline (CID 81180741) is 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline.
What is the SMILES notation for 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline?
The canonical SMILES for 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline is Cc1cc(CS(=O)(=O)c2cccc(N)c2)n(C)n1.
What is the InChIKey of 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline?
The InChIKey is NILMIPIXLZJZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-9-6-11(15(2)14-9)8-18(16,17)12-5-3-4-10(13)7-12/h3-7H,8,13H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline?
3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline has a molecular weight of 265.34 g/mol, XLogP of 1.28, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylpyrazol-3-yl)methylsulfonyl]aniline is sourced from PubChem (CID 81180741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).