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

C24H20F3N3O2S — CID 23194712

IUPACN-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCNc1ccc(-n2nc(C(F)(F)F)c(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H20F3N3O2S/c1-28-18-10-12-19(13-11-18)30-22(17-8-14-20(15-9-17)33(2,31)32)21(16-6-4-3-5-7-16)23(29-30)24(25,26)27/h3-15,28H,1-2H3
InChIKeyFBWKZOQKEXSVMX-UHFFFAOYSA-N
MW471.50 g/mol
LogP5.67
Rot. Bonds5

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

N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (PubChem CID 23194712) has the molecular formula C24H20F3N3O2S and a molecular weight of 471.50 g/mol. Its IUPAC name is N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.

Molecular Properties

Compound NameN-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
PubChem CID23194712
Molecular FormulaC24H20F3N3O2S
Molecular Weight471.50 g/mol
Exact Mass471.12
IUPAC NameN-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
SMILESCNc1ccc(-n2nc(C(F)(F)F)c(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C24H20F3N3O2S/c1-28-18-10-12-19(13-11-18)30-22(17-8-14-20(15-9-17)33(2,31)32)21(16-6-4-3-5-7-16)23(29-30)24(25,26)27/h3-15,28H,1-2H3
InChIKeyFBWKZOQKEXSVMX-UHFFFAOYSA-N
XLogP5.67
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.50
LogP ≤ 55.67
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)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The IUPAC name of N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline (CID 23194712) is N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline.
What is the SMILES notation for N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The canonical SMILES for N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is CNc1ccc(-n2nc(C(F)(F)F)c(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
The InChIKey is FBWKZOQKEXSVMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3N3O2S/c1-28-18-10-12-19(13-11-18)30-22(17-8-14-20(15-9-17)33(2,31)32)21(16-6-4-3-5-7-16)23(29-30)24(25,26)27/h3-15,28H,1-2H3.
What are the key properties of N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline?
N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline has a molecular weight of 471.50 g/mol, XLogP of 5.67, 5 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)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline is sourced from PubChem (CID 23194712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).