2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline

C14H16F3N3O2S — CID 99790187

IUPAC2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline
SMILESCCS(=O)(=O)c1ccccc1NCc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O2S/c1-3-23(21,22)12-7-5-4-6-11(12)18-8-10-9-20(2)19-13(10)14(15,16)17/h4-7,9,18H,3,8H2,1-2H3
InChIKeyDOTHLGXMHISKLI-UHFFFAOYSA-N
MW347.36 g/mol
LogP2.84
Rot. Bonds5

About 2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline

2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline (PubChem CID 99790187) has the molecular formula C14H16F3N3O2S and a molecular weight of 347.36 g/mol. Its IUPAC name is 2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline.

Molecular Properties

Compound Name2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline
PubChem CID99790187
Molecular FormulaC14H16F3N3O2S
Molecular Weight347.36 g/mol
Exact Mass347.09
IUPAC Name2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline
SMILESCCS(=O)(=O)c1ccccc1NCc1cn(C)nc1C(F)(F)F
InChIInChI=1S/C14H16F3N3O2S/c1-3-23(21,22)12-7-5-4-6-11(12)18-8-10-9-20(2)19-13(10)14(15,16)17/h4-7,9,18H,3,8H2,1-2H3
InChIKeyDOTHLGXMHISKLI-UHFFFAOYSA-N
XLogP2.84
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline?
The IUPAC name of 2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline (CID 99790187) is 2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline.
What is the SMILES notation for 2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline?
The canonical SMILES for 2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline is CCS(=O)(=O)c1ccccc1NCc1cn(C)nc1C(F)(F)F.
What is the InChIKey of 2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline?
The InChIKey is DOTHLGXMHISKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N3O2S/c1-3-23(21,22)12-7-5-4-6-11(12)18-8-10-9-20(2)19-13(10)14(15,16)17/h4-7,9,18H,3,8H2,1-2H3.
What are the key properties of 2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline?
2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline has a molecular weight of 347.36 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonyl-N-[[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]methyl]aniline is sourced from PubChem (CID 99790187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).