2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline

C14H19N3O2S — CID 82692536

IUPAC2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline
SMILESCCc1cc(CC)n(-c2ccc(S(C)(=O)=O)cc2N)n1
InChIInChI=1S/C14H19N3O2S/c1-4-10-8-11(5-2)17(16-10)14-7-6-12(9-13(14)15)20(3,18)19/h6-9H,4-5,15H2,1-3H3
InChIKeyHDHSYCONGAZWNM-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.98
Rot. Bonds4

About 2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline

2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline (PubChem CID 82692536) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline.

Molecular Properties

Compound Name2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline
PubChem CID82692536
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline
SMILESCCc1cc(CC)n(-c2ccc(S(C)(=O)=O)cc2N)n1
InChIInChI=1S/C14H19N3O2S/c1-4-10-8-11(5-2)17(16-10)14-7-6-12(9-13(14)15)20(3,18)19/h6-9H,4-5,15H2,1-3H3
InChIKeyHDHSYCONGAZWNM-UHFFFAOYSA-N
XLogP1.98
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.98
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 2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline?
The IUPAC name of 2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline (CID 82692536) is 2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline.
What is the SMILES notation for 2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline?
The canonical SMILES for 2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline is CCc1cc(CC)n(-c2ccc(S(C)(=O)=O)cc2N)n1.
What is the InChIKey of 2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline?
The InChIKey is HDHSYCONGAZWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-10-8-11(5-2)17(16-10)14-7-6-12(9-13(14)15)20(3,18)19/h6-9H,4-5,15H2,1-3H3.
What are the key properties of 2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline?
2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline has a molecular weight of 293.39 g/mol, XLogP of 1.98, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-diethylpyrazol-1-yl)-5-methylsulfonylaniline is sourced from PubChem (CID 82692536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).