2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline

C12H15N3O2S — CID 81182267

IUPAC2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline
SMILESCc1cc(S(=O)(=O)CCn2cccn2)ccc1N
InChIInChI=1S/C12H15N3O2S/c1-10-9-11(3-4-12(10)13)18(16,17)8-7-15-6-2-5-14-15/h2-6,9H,7-8,13H2,1H3
InChIKeyOKWPCCOWKZSEMK-UHFFFAOYSA-N
MW265.34 g/mol
LogP1.25
Rot. Bonds4

About 2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline

2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline (PubChem CID 81182267) has the molecular formula C12H15N3O2S and a molecular weight of 265.34 g/mol. Its IUPAC name is 2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline.

Molecular Properties

Compound Name2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline
PubChem CID81182267
Molecular FormulaC12H15N3O2S
Molecular Weight265.34 g/mol
Exact Mass265.09
IUPAC Name2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline
SMILESCc1cc(S(=O)(=O)CCn2cccn2)ccc1N
InChIInChI=1S/C12H15N3O2S/c1-10-9-11(3-4-12(10)13)18(16,17)8-7-15-6-2-5-14-15/h2-6,9H,7-8,13H2,1H3
InChIKeyOKWPCCOWKZSEMK-UHFFFAOYSA-N
XLogP1.25
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 ≤ 51.25
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

2-methyl-3-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81190821
4-bromo-2-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81206692
4-(2-ethylsulfonylethylsulfonyl)-2-methylaniline
CID 81181679
4-(2-ethoxyethylsulfonyl)-2-methylaniline
CID 81181513
1-[3-(3-methylphenyl)sulfonylpropyl]pyrazole
CID 84599875
3-(2-pyrazol-1-ylethylsulfonyl)benzoic acid
CID 61494754
5-fluoro-2-(2-pyrazol-1-ylethylsulfonyl)aniline
CID 81185064
4-[2-(diethylamino)ethylsulfonyl]-2-methylaniline
CID 81182264
2-methyl-4-(2-pyrazol-1-ylethylsulfanyl)aniline
CID 79148371
2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methylsulfonyl]aniline
CID 81181419
2-methyl-4-[(1-methylpyrazol-3-yl)methylsulfonyl]aniline
CID 82881537
2-(2-pyrazol-1-ylethylsulfonyl)-5-(trifluoromethyl)aniline
CID 81176183

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline?
The IUPAC name of 2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline (CID 81182267) is 2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline.
What is the SMILES notation for 2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline?
The canonical SMILES for 2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline is Cc1cc(S(=O)(=O)CCn2cccn2)ccc1N.
What is the InChIKey of 2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline?
The InChIKey is OKWPCCOWKZSEMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2S/c1-10-9-11(3-4-12(10)13)18(16,17)8-7-15-6-2-5-14-15/h2-6,9H,7-8,13H2,1H3.
What are the key properties of 2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline?
2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline has a molecular weight of 265.34 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(2-pyrazol-1-ylethylsulfonyl)aniline is sourced from PubChem (CID 81182267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).