4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide

C21H20F3N3O3S — CID 42945222

IUPAC4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide
SMILESCc1c(C(C)NC(=O)c2ccc(S(C)(=O)=O)cc2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O3S/c1-13(26-20(28)15-7-9-18(10-8-15)31(3,29)30)19-12-25-27(14(19)2)17-6-4-5-16(11-17)21(22,23)24/h4-13H,1-3H3,(H,26,28)
InChIKeyGWIKCCJZEKGBRF-UHFFFAOYSA-N
MW451.47 g/mol
LogP4.09
Rot. Bonds5

About 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide

4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide (PubChem CID 42945222) has the molecular formula C21H20F3N3O3S and a molecular weight of 451.47 g/mol. Its IUPAC name is 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide
PubChem CID42945222
Molecular FormulaC21H20F3N3O3S
Molecular Weight451.47 g/mol
Exact Mass451.12
IUPAC Name4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide
SMILESCc1c(C(C)NC(=O)c2ccc(S(C)(=O)=O)cc2)cnn1-c1cccc(C(F)(F)F)c1
InChIInChI=1S/C21H20F3N3O3S/c1-13(26-20(28)15-7-9-18(10-8-15)31(3,29)30)19-12-25-27(14(19)2)17-6-4-5-16(11-17)21(22,23)24/h4-13H,1-3H3,(H,26,28)
InChIKeyGWIKCCJZEKGBRF-UHFFFAOYSA-N
XLogP4.09
TPSA81.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.47
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]pyridine-3-carboxamide
CID 30766061
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]pyrazine-2-carboxamide
CID 42945226
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]cyclopropanecarboxamide
CID 42890550
1,3-dimethyl-N-[(1S)-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]pyrazolo[5,4-b]pyridine-5-carboxamide
CID 39999792
4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-nitroaniline
CID 42948748
3-(2-amino-2-oxoethyl)sulfanyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]propanamide
CID 43057430
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-3-phenoxypropanamide
CID 47023026
N-(3-methylphenyl)-2-[2-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethylamino]-2-oxoethyl]sulfanylacetamide
CID 43066568
N-[(1R)-1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]thiophene-2-sulfonamide
CID 37307538
N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]-2-(1-oxophthalazin-2-yl)acetamide
CID 42949419
(2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
CID 119360282
N-[1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 45220458

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide?
The IUPAC name of 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide (CID 42945222) is 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide.
What is the SMILES notation for 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide?
The canonical SMILES for 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide is Cc1c(C(C)NC(=O)c2ccc(S(C)(=O)=O)cc2)cnn1-c1cccc(C(F)(F)F)c1.
What is the InChIKey of 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide?
The InChIKey is GWIKCCJZEKGBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N3O3S/c1-13(26-20(28)15-7-9-18(10-8-15)31(3,29)30)19-12-25-27(14(19)2)17-6-4-5-16(11-17)21(22,23)24/h4-13H,1-3H3,(H,26,28).
What are the key properties of 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide?
4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide has a molecular weight of 451.47 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-[1-[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]ethyl]benzamide is sourced from PubChem (CID 42945222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).