4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

C18H16F3N3O2S — CID 90805362

IUPAC4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCS(=O)(=O)c1ccc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O2S/c1-27(25,26)14-8-6-13(7-9-14)24-17(12-10-22-23-11-12)15-4-2-3-5-16(15)18(19,20)21/h2-11,17,24H,1H3,(H,22,23)
InChIKeyXYDICJPIGMPWEV-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.03
Rot. Bonds5

About 4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline

4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (PubChem CID 90805362) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.

Molecular Properties

Compound Name4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
PubChem CID90805362
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC Name4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline
SMILESCS(=O)(=O)c1ccc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)cc1
InChIInChI=1S/C18H16F3N3O2S/c1-27(25,26)14-8-6-13(7-9-14)24-17(12-10-22-23-11-12)15-4-2-3-5-16(15)18(19,20)21/h2-11,17,24H,1H3,(H,22,23)
InChIKeyXYDICJPIGMPWEV-UHFFFAOYSA-N
XLogP4.03
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The IUPAC name of 4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline (CID 90805362) is 4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline.
What is the SMILES notation for 4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The canonical SMILES for 4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is CS(=O)(=O)c1ccc(NC(c2cn[nH]c2)c2ccccc2C(F)(F)F)cc1.
What is the InChIKey of 4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
The InChIKey is XYDICJPIGMPWEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-27(25,26)14-8-6-13(7-9-14)24-17(12-10-22-23-11-12)15-4-2-3-5-16(15)18(19,20)21/h2-11,17,24H,1H3,(H,22,23).
What are the key properties of 4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline?
4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline has a molecular weight of 395.41 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[1H-pyrazol-4-yl-[2-(trifluoromethyl)phenyl]methyl]aniline is sourced from PubChem (CID 90805362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).