4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

C22H16F4N4O2S — CID 78324961

IUPAC4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1c(F)cc(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H16F4N4O2S/c1-13-18(10-15(11-19(13)23)14-6-8-28-9-7-14)20-12-21(22(24,25)26)29-30(20)16-2-4-17(5-3-16)33(27,31)32/h2-12H,1H3,(H2,27,31,32)
InChIKeyULULNQYYCZLKRA-UHFFFAOYSA-N
MW476.46 g/mol
LogP4.72
Rot. Bonds4

About 4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide

4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 78324961) has the molecular formula C22H16F4N4O2S and a molecular weight of 476.46 g/mol. Its IUPAC name is 4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID78324961
Molecular FormulaC22H16F4N4O2S
Molecular Weight476.46 g/mol
Exact Mass476.09
IUPAC Name4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1c(F)cc(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C22H16F4N4O2S/c1-13-18(10-15(11-19(13)23)14-6-8-28-9-7-14)20-12-21(22(24,25)26)29-30(20)16-2-4-17(5-3-16)33(27,31)32/h2-12H,1H3,(H2,27,31,32)
InChIKeyULULNQYYCZLKRA-UHFFFAOYSA-N
XLogP4.72
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2,5-Dimethylcelecoxib
CID 11545682
2-Methyl-Celecoxib
CID 10069246
4-[[(4aS)-1-(4-fluorophenyl)-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-6-yl]sulfonyl]aniline
CID 11495854
6-[(6-Tert-butyl-3-pyridinyl)sulfonyl]-1-(4-fluorophenyl)-4a-[(4-fluorophenyl)methyl]-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 11497883
1-[(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinolin-4a-yl]-N,N-dimethylmethanamine
CID 11533163
(4aS)-1-(4-fluorophenyl)-4a-methyl-6-[4-(trifluoromethyl)phenyl]sulfonyl-4,5,7,8-tetrahydropyrazolo[3,4-g]isoquinoline
CID 44454870
(4aS)-1-(4-fluorophenyl)-6-(4-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454938
(4aS)-1-(4-fluorophenyl)-6-(2-fluorophenyl)sulfonyl-4a-methyl-4,5,7,8-tetrahydropyrazolo[5,4-g]isoquinoline
CID 44454942
2,3-dimethyl-4-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490564
2,3-dimethyl-4-[4-(5-methyl-3-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490568
3-[4-(5-pyridin-4-yl-1H-pyrazol-4-yl)phenyl]benzenesulfonamide
CID 166490570
3-[4-[5-(2-methyl-4-pyridinyl)-1H-pyrazol-4-yl]phenyl]benzenesulfonamide
CID 166490574

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 78324961) is 4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is Cc1c(F)cc(-c2ccncc2)cc1-c1cc(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is ULULNQYYCZLKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F4N4O2S/c1-13-18(10-15(11-19(13)23)14-6-8-28-9-7-14)20-12-21(22(24,25)26)29-30(20)16-2-4-17(5-3-16)33(27,31)32/h2-12H,1H3,(H2,27,31,32).
What are the key properties of 4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 476.46 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3-fluoro-2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 78324961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).