N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline

C18H16F3N3O2S — CID 11794986

IUPACN-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H16F3N3O2S/c1-22-13-5-7-14(8-6-13)24-16(11-17(23-24)18(19,20)21)12-3-9-15(10-4-12)27(2,25)26/h3-11,22H,1-2H3
InChIKeyRFIWZQGQPYZIRC-UHFFFAOYSA-N
MW395.41 g/mol
LogP4.00
Rot. Bonds4

About N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline

N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 11794986) has the molecular formula C18H16F3N3O2S and a molecular weight of 395.41 g/mol. Its IUPAC name is N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound NameN-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID11794986
Molecular FormulaC18H16F3N3O2S
Molecular Weight395.41 g/mol
Exact Mass395.09
IUPAC NameN-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C18H16F3N3O2S/c1-22-13-5-7-14(8-6-13)24-16(11-17(23-24)18(19,20)21)12-3-9-15(10-4-12)27(2,25)26/h3-11,22H,1-2H3
InChIKeyRFIWZQGQPYZIRC-UHFFFAOYSA-N
XLogP4.00
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 11794986) is N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline is CNc1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is RFIWZQGQPYZIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N3O2S/c1-22-13-5-7-14(8-6-13)24-16(11-17(23-24)18(19,20)21)12-3-9-15(10-4-12)27(2,25)26/h3-11,22H,1-2H3.
What are the key properties of N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline?
N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 395.41 g/mol, XLogP of 4.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 11794986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).