3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline

C14H19N3O2S — CID 81190186

IUPAC3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline
SMILESCCn1nc(C)cc1CS(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C14H19N3O2S/c1-4-17-13(7-11(3)16-17)9-20(18,19)14-8-12(15)6-5-10(14)2/h5-8H,4,9,15H2,1-3H3
InChIKeyVRZLTENENZEPNA-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.08
Rot. Bonds4

About 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline

3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline (PubChem CID 81190186) has the molecular formula C14H19N3O2S and a molecular weight of 293.39 g/mol. Its IUPAC name is 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline.

Molecular Properties

Compound Name3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline
PubChem CID81190186
Molecular FormulaC14H19N3O2S
Molecular Weight293.39 g/mol
Exact Mass293.12
IUPAC Name3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline
SMILESCCn1nc(C)cc1CS(=O)(=O)c1cc(N)ccc1C
InChIInChI=1S/C14H19N3O2S/c1-4-17-13(7-11(3)16-17)9-20(18,19)14-8-12(15)6-5-10(14)2/h5-8H,4,9,15H2,1-3H3
InChIKeyVRZLTENENZEPNA-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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

1,3,5-trimethyl-4-[(phenylsulfonyl)methyl]-1H-pyrazole
CID 1488359
1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-[(E)-prop-1-enyl]pyrazole
CID 44309369
3-[(E)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole
CID 44309382
1-(cyclohexylmethyl)-5-(4-methylsulfonylphenyl)-3-[(E)-prop-1-enyl]pyrazole
CID 44309621
3-[(Z)-but-1-enyl]-1-cyclohexyl-5-(4-methylsulfonylphenyl)pyrazole
CID 71452634
N-[1-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-3-methylsulfonylpropane-1-sulfonamide
CID 72101162
1-[(3,5-Diethyl-1-methylpyrazol-4-yl)methyl]-3-(3-methylsulfinylphenyl)urea
CID 75432460
4-methyl-3-methylsulfonyl-N-(1H-pyrazol-5-ylmethyl)aniline
CID 91660237
N-[2-(1,5-dimethyl-1H-pyrazol-3-yl)ethyl]-1-phenylmethanesulfonamide
CID 92109247
(3S)-N-[[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl]-N-methyl-1,1-dioxothiolan-3-amine
CID 97068464
1-[4-Methyl-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 22567414
1-[4-(Difluoromethyl)-3-(2,2,2-trifluoroethylsulfinyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 87533352

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline?
The IUPAC name of 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline (CID 81190186) is 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline.
What is the SMILES notation for 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline?
The canonical SMILES for 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline is CCn1nc(C)cc1CS(=O)(=O)c1cc(N)ccc1C.
What is the InChIKey of 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline?
The InChIKey is VRZLTENENZEPNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2S/c1-4-17-13(7-11(3)16-17)9-20(18,19)14-8-12(15)6-5-10(14)2/h5-8H,4,9,15H2,1-3H3.
What are the key properties of 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline?
3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline has a molecular weight of 293.39 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethyl-5-methylpyrazol-3-yl)methylsulfonyl]-4-methylaniline is sourced from PubChem (CID 81190186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).