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

C26H22F3N3O3S — CID 19041289

IUPACN-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H22F3N3O3S/c1-17(33)30-16-18-8-10-19(11-9-18)23-24(20-12-14-22(15-13-20)36(2,34)35)32(21-6-4-3-5-7-21)31-25(23)26(27,28)29/h3-15H,16H2,1-2H3,(H,30,33)
InChIKeyKAQQXFJHJLFHDX-UHFFFAOYSA-N
MW513.54 g/mol
LogP5.26
Rot. Bonds6

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

N-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide (PubChem CID 19041289) has the molecular formula C26H22F3N3O3S and a molecular weight of 513.54 g/mol. Its IUPAC name is N-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide
PubChem CID19041289
Molecular FormulaC26H22F3N3O3S
Molecular Weight513.54 g/mol
Exact Mass513.13
IUPAC NameN-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(-c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C26H22F3N3O3S/c1-17(33)30-16-18-8-10-19(11-9-18)23-24(20-12-14-22(15-13-20)36(2,34)35)32(21-6-4-3-5-7-21)31-25(23)26(27,28)29/h3-15H,16H2,1-2H3,(H,30,33)
InChIKeyKAQQXFJHJLFHDX-UHFFFAOYSA-N
XLogP5.26
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.54
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-phenyl-urea
CID 52951487
1-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-(4-trifluoromethyl-phenyl)-urea
CID 52951489
1-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-ylmethyl]-3-(3-trifluoromethyl-phenyl)-urea
CID 52951612
1-{3-[1-(4-Methanesulfonyl-phenyl)-5-phenyl-1H-pyrazol-3-yl]-propyl}-3-(3-trifluoromethyl-phenyl)-urea
CID 52951734
4-(5-p-Tolyl-3-{3-[3-(3-trifluoromethyl-phenyl)-ureido]-propyl}-pyrazol-1-yl)-benzenesulfonamide
CID 52951736
1-(4-Methanesulfonylphenyl)-3-(p-tolyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15b)
CID 118855476
3-(4-Fluorophenyl)-1-(4-methanesulfonylphenyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15e)
CID 118855479
3-(3,4-Difluorophenyl)-1-(4-methanesulfonylphenyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15f)
CID 118855480
4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-1-phenethyl-5-trifluoromethyl-1H-pyrazole
CID 9957131
2-[4-(4-Fluoro-phenyl)-3-(4-methanesulfonyl-phenyl)-5-trifluoromethyl-pyrazol-1-yl]-N-phenyl-acetamide
CID 10118686
1-(Cyclohexylmethyl)-5-[4-(3-methylsulfonylphenyl)phenyl]-3-(trifluoromethyl)pyrazole
CID 117951281
N-[2-Sulfamoyl-5-(5-p-tolyl-3-trifluoromethyl-pyrazol-1-yl)-benzyl]-acetamide
CID 44364666

Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide?
The IUPAC name of N-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide (CID 19041289) is N-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide?
The canonical SMILES for N-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide is CC(=O)NCc1ccc(-c2c(C(F)(F)F)nn(-c3ccccc3)c2-c2ccc(S(C)(=O)=O)cc2)cc1.
What is the InChIKey of N-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide?
The InChIKey is KAQQXFJHJLFHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O3S/c1-17(33)30-16-18-8-10-19(11-9-18)23-24(20-12-14-22(15-13-20)36(2,34)35)32(21-6-4-3-5-7-21)31-25(23)26(27,28)29/h3-15H,16H2,1-2H3,(H,30,33).
What are the key properties of N-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide?
N-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide has a molecular weight of 513.54 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-(4-methylsulfonylphenyl)-1-phenyl-3-(trifluoromethyl)pyrazol-4-yl]phenyl]methyl]acetamide is sourced from PubChem (CID 19041289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).