5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide

C26H22F3N3O4S — CID 164577946

IUPAC5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H22F3N3O4S/c1-17-14-24(25(33)30-21-8-10-22(11-9-21)36-26(27,28)29)31-32(17)16-18-4-3-5-20(15-18)19-6-12-23(13-7-19)37(2,34)35/h3-15H,16H2,1-2H3,(H,30,33)
InChIKeyUDNBQSNLEOQGDH-UHFFFAOYSA-N
MW529.54 g/mol
LogP5.46
Rot. Bonds7

About 5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide

5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide (PubChem CID 164577946) has the molecular formula C26H22F3N3O4S and a molecular weight of 529.54 g/mol. Its IUPAC name is 5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
PubChem CID164577946
Molecular FormulaC26H22F3N3O4S
Molecular Weight529.54 g/mol
Exact Mass529.13
IUPAC Name5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
SMILESCc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(-c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C26H22F3N3O4S/c1-17-14-24(25(33)30-21-8-10-22(11-9-21)36-26(27,28)29)31-32(17)16-18-4-3-5-20(15-18)19-6-12-23(13-7-19)37(2,34)35/h3-15H,16H2,1-2H3,(H,30,33)
InChIKeyUDNBQSNLEOQGDH-UHFFFAOYSA-N
XLogP5.46
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.54
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]phenyl]methyl]-5-methyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 164577935
N-(4-tert-butylphenyl)-1-[(4-methoxyphenyl)methyl]-5-methylpyrazole-3-carboxamide
CID 73213311
1-(2-hydroxyphenyl)-3-(4-methylsulfonylphenyl)-N-[4-(trifluoromethoxy)phenyl]pyrazole-4-carboxamide
CID 166792021
1-benzyl-3-[1-fluoro-2-[4-(trifluoromethoxy)phenyl]ethenyl]-5-methylpyrazole
CID 78041622
3-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]propanamide
CID 19541717
2,5-dimethyl-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide
CID 19481229
1-benzyl-5-methylpyrazole-3-carbohydrazide
CID 26597167
4-(5-methyl-3-nitropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]butanamide
CID 46506012
1-methyl-5-[4-(3-methylsulfonylphenyl)-2-[5-[4-(trifluoromethoxy)phenyl]triazol-1-yl]phenyl]-N-(2,2,2-trifluoroethyl)pyrazole-3-carboxamide
CID 86276115
5-(diethylsulfamoyl)-2-fluoro-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26289053
5-amino-1-[(4-methoxyphenyl)methyl]-N-[4-(trifluoromethoxy)phenyl]triazole-4-carboxamide
CID 1263588
3-phenyl-N-[4-[1-[4-(trifluoromethoxy)phenyl]-1,2,4-triazol-3-yl]phenyl]benzamide
CID 118677342

Frequently Asked Questions

What is the IUPAC name of 5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide (CID 164577946) is 5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide is Cc1cc(C(=O)Nc2ccc(OC(F)(F)F)cc2)nn1Cc1cccc(-c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of 5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
The InChIKey is UDNBQSNLEOQGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3N3O4S/c1-17-14-24(25(33)30-21-8-10-22(11-9-21)36-26(27,28)29)31-32(17)16-18-4-3-5-20(15-18)19-6-12-23(13-7-19)37(2,34)35/h3-15H,16H2,1-2H3,(H,30,33).
What are the key properties of 5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide?
5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide has a molecular weight of 529.54 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1-[[3-(4-methylsulfonylphenyl)phenyl]methyl]-N-[4-(trifluoromethoxy)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 164577946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).