3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline

C14H19N3O2S — CID 81191241

IUPAC3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline
SMILESCCc1cc(CS(=O)(=O)c2cccc(N)c2C)n(C)n1
InChIInChI=1S/C14H19N3O2S/c1-4-11-8-12(17(3)16-11)9-20(18,19)14-7-5-6-13(15)10(14)2/h5-8H,4,9,15H2,1-3H3
InChIKeyRWRSEKRAWDSBHG-UHFFFAOYSA-N
MW293.39 g/mol
LogP1.85
Rot. Bonds4

About 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline

3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline (PubChem CID 81191241) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline.

Molecular Properties

Compound Name3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline
PubChem CID81191241
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline
SMILESCCc1cc(CS(=O)(=O)c2cccc(N)c2C)n(C)n1
InChIInChI=1S/C14H19N3O2S/c1-4-11-8-12(17(3)16-11)9-20(18,19)14-7-5-6-13(15)10(14)2/h5-8H,4,9,15H2,1-3H3
InChIKeyRWRSEKRAWDSBHG-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
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-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline?
The IUPAC name of 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline (CID 81191241) is 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline.
What is the SMILES notation for 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline?
The canonical SMILES for 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline is CCc1cc(CS(=O)(=O)c2cccc(N)c2C)n(C)n1.
What is the InChIKey of 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline?
The InChIKey is RWRSEKRAWDSBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-11-8-12(17(3)16-11)9-20(18,19)14-7-5-6-13(15)10(14)2/h5-8H,4,9,15H2,1-3H3.
What are the key properties of 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline?
3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline has a molecular weight of 293.39 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethyl-1-methylpyrazol-5-yl)methylsulfonyl]-2-methylaniline is sourced from PubChem (CID 81191241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).