N-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide

C25H21F3N4O3S — CID 19041481

IUPACN-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H21F3N4O3S/c1-16(33)30-15-17-7-9-18(10-8-17)22-23(19-11-13-21(14-12-19)36(29,34)35)32(20-5-3-2-4-6-20)31-24(22)25(26,27)28/h2-14H,15H2,1H3,(H,30,33)(H2,29,34,35)
InChIKeyUBRQLNWRNKESHQ-UHFFFAOYSA-N
MW514.53 g/mol
LogP4.51
Rot. Bonds6

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

N-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide (PubChem CID 19041481) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is N-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide
PubChem CID19041481
Molecular FormulaC25H21F3N4O3S
Molecular Weight514.53 g/mol
Exact Mass514.13
IUPAC NameN-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(S(N)(=O)=O)cc2)cc1
InChIInChI=1S/C25H21F3N4O3S/c1-16(33)30-15-17-7-9-18(10-8-17)22-23(19-11-13-21(14-12-19)36(29,34)35)32(20-5-3-2-4-6-20)31-24(22)25(26,27)28/h2-14H,15H2,1H3,(H,30,33)(H2,29,34,35)
InChIKeyUBRQLNWRNKESHQ-UHFFFAOYSA-N
XLogP4.51
TPSA107.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide
CID 19041289
N-[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]acetamide
CID 19041369
N-methyl-4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]benzenesulfonamide
CID 67736115
4-[4-(2,4-difluorophenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]benzenesulfonamide
CID 19041287
4-[4-hydroxy-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 10738721
N-methyl-4-[5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazol-1-yl]aniline
CID 23194712
1-(4-methylsulfanylphenyl)-5-(4-methylsulfonylphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
CID 19041335
4-[5-fluoro-4-(4-methylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 169097295
4-(2-chlorophenyl)-5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazole
CID 19041362
4-[4-[[4-[2-(methylamino)propyl]phenoxy]methoxy]-5-phenyl-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
CID 59987960
4-[4-(2-methoxyphenyl)-1-phenyl-3-(2,2,2-trifluoroethyl)pyrazol-5-yl]benzenesulfonamide
CID 19041301
[2-oxo-2-[(4-sulfamoylphenyl)methylamino]ethyl] 1,5-diphenyl-1,2,4-triazole-3-carboxylate
CID 42981397

Frequently Asked Questions

What is the IUPAC name of N-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide (CID 19041481) is N-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(S(N)(=O)=O)cc2)cc1.
What is the InChIKey of N-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide?
The InChIKey is UBRQLNWRNKESHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c1-16(33)30-15-17-7-9-18(10-8-17)22-23(19-11-13-21(14-12-19)36(29,34)35)32(20-5-3-2-4-6-20)31-24(22)25(26,27)28/h2-14H,15H2,1H3,(H,30,33)(H2,29,34,35).
What are the key properties of N-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide?
N-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide has a molecular weight of 514.53 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[1-phenyl-5-(4-sulfamoylphenyl)-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 19041481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).