3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline

C11H13N3O2S — CID 165472756

IUPAC3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline
SMILESCc1cc(N)cc(-n2cc(S(C)(=O)=O)cn2)c1
InChIInChI=1S/C11H13N3O2S/c1-8-3-9(12)5-10(4-8)14-7-11(6-13-14)17(2,15)16/h3-7H,12H2,1-2H3
InChIKeyCSSDECAKMWGKHL-UHFFFAOYSA-N
MW251.31 g/mol
LogP1.17
Rot. Bonds2

About 3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline

3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline (PubChem CID 165472756) has the molecular formula C11H13N3O2S and a molecular weight of 251.31 g/mol. Its IUPAC name is 3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline.

Molecular Properties

Compound Name3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline
PubChem CID165472756
Molecular FormulaC11H13N3O2S
Molecular Weight251.31 g/mol
Exact Mass251.07
IUPAC Name3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline
SMILESCc1cc(N)cc(-n2cc(S(C)(=O)=O)cn2)c1
InChIInChI=1S/C11H13N3O2S/c1-8-3-9(12)5-10(4-8)14-7-11(6-13-14)17(2,15)16/h3-7H,12H2,1-2H3
InChIKeyCSSDECAKMWGKHL-UHFFFAOYSA-N
XLogP1.17
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.31
LogP ≤ 51.17
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-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline?
The IUPAC name of 3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline (CID 165472756) is 3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline.
What is the SMILES notation for 3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline?
The canonical SMILES for 3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline is Cc1cc(N)cc(-n2cc(S(C)(=O)=O)cn2)c1.
What is the InChIKey of 3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline?
The InChIKey is CSSDECAKMWGKHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2S/c1-8-3-9(12)5-10(4-8)14-7-11(6-13-14)17(2,15)16/h3-7H,12H2,1-2H3.
What are the key properties of 3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline?
3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline has a molecular weight of 251.31 g/mol, XLogP of 1.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(4-methylsulfonylpyrazol-1-yl)aniline is sourced from PubChem (CID 165472756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).