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

C23H19F3N4O2S — CID 78324979

IUPAC4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2ccncc2)cc1-c1c(C)c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H19F3N4O2S/c1-14-3-4-17(16-9-11-28-12-10-16)13-20(14)21-15(2)22(23(24,25)26)29-30(21)18-5-7-19(8-6-18)33(27,31)32/h3-13H,1-2H3,(H2,27,31,32)
InChIKeyIWSGIRXRQPEYJV-UHFFFAOYSA-N
MW472.49 g/mol
LogP4.88
Rot. Bonds4

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

4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (PubChem CID 78324979) has the molecular formula C23H19F3N4O2S and a molecular weight of 472.49 g/mol. Its IUPAC name is 4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
PubChem CID78324979
Molecular FormulaC23H19F3N4O2S
Molecular Weight472.49 g/mol
Exact Mass472.12
IUPAC Name4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide
SMILESCc1ccc(-c2ccncc2)cc1-c1c(C)c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H19F3N4O2S/c1-14-3-4-17(16-9-11-28-12-10-16)13-20(14)21-15(2)22(23(24,25)26)29-30(21)18-5-7-19(8-6-18)33(27,31)32/h3-13H,1-2H3,(H2,27,31,32)
InChIKeyIWSGIRXRQPEYJV-UHFFFAOYSA-N
XLogP4.88
TPSA90.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.49
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 11545682
4-Desmethyl-2-methyl Celecoxib
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N-((1r,4r)-4-(2-(4-(3-(trifluoromethyl)benzyl)piperidin-1-yl)ethyl)cyclohexyl)-4-(1H-pyrazol-1-yl)benzenesulfonamide
CID 44435096
4-[5-(4-Ethyl-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9908677
2-Methyl-Celecoxib
CID 10069246
4-(5-Indan-5-yl-3-trifluoromethyl-pyrazol-1-yl)-benzenesulfonamide
CID 10692761
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
4-[4-(1-Methyl-1H-pyrazol-4-yl)-phenyl]-isoquinoline-6-sulfonic acid amide
CID 118660675
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide (CID 78324979) is 4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is Cc1ccc(-c2ccncc2)cc1-c1c(C)c(C(F)(F)F)nn1-c1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
The InChIKey is IWSGIRXRQPEYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N4O2S/c1-14-3-4-17(16-9-11-28-12-10-16)13-20(14)21-15(2)22(23(24,25)26)29-30(21)18-5-7-19(8-6-18)33(27,31)32/h3-13H,1-2H3,(H2,27,31,32).
What are the key properties of 4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide?
4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide has a molecular weight of 472.49 g/mol, XLogP of 4.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-methyl-5-(2-methyl-5-pyridin-4-ylphenyl)-3-(trifluoromethyl)pyrazol-1-yl]benzenesulfonamide is sourced from PubChem (CID 78324979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).