3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole

C25H21F3N2O3S — CID 118855478

IUPAC3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCCOc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C25H21F3N2O3S/c1-3-33-21-12-6-17(7-13-21)23-16-24(18-4-8-19(9-5-18)25(26,27)28)30(29-23)20-10-14-22(15-11-20)34(2,31)32/h4-16H,3H2,1-2H3
InChIKeyNILPISAXGNKXKO-UHFFFAOYSA-N
MW486.52 g/mol
LogP6.03
Rot. Bonds6

About 3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole

3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole (PubChem CID 118855478) has the molecular formula C25H21F3N2O3S and a molecular weight of 486.52 g/mol. Its IUPAC name is 3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
PubChem CID118855478
Molecular FormulaC25H21F3N2O3S
Molecular Weight486.52 g/mol
Exact Mass486.12
IUPAC Name3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCCOc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C25H21F3N2O3S/c1-3-33-21-12-6-17(7-13-21)23-16-24(18-4-8-19(9-5-18)25(26,27)28)30(29-23)20-10-14-22(15-11-20)34(2,31)32/h4-16H,3H2,1-2H3
InChIKeyNILPISAXGNKXKO-UHFFFAOYSA-N
XLogP6.03
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.52
LogP ≤ 56.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Deracoxib
CID 3058754
3-(Difluoromethyl)-1-(4-methoxyphenyl)-5-(4-(methylsulfinyl)phenyl)pyrazole
CID 132932
Unii-ywx923E9LD
CID 9802596
4-[5-(4-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 9865547
3-(4-Ethoxyphenyl)-1-(4-methanesulfonylphenyl)-5-(4-trifluoromethyl-phenyl)-4,5-dihydro-1H-pyrazole (14d)
CID 118855466
1-(4-Methanesulfonylphenyl)-3-(4-hydroxyphenyl)-5-(4-trifluoromethylphenyl)-1H-pyrazole (15a)
CID 136961752
6-fluoro-7-methoxy-1-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-5H-isothiochromeno[4,3-c]pyrazole
CID 9890350
4-[3-Difluoromethyl-5-(4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 9929697
4-[5-(4-Chloro-phenyl)-3-(4-methoxy-phenyl)-pyrazol-1-yl]-benzenesulfonamide
CID 9954883
4-[5-(2-Methoxy-phenyl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10272113
3-((3-fluoro-5-(4-methoxytetrahydro-2H-pyran-4-yl)phenoxy)methyl)-1-(4-(methylsulfonyl)phenyl)-5-phenyl-1H-pyrazole
CID 10459826
4-[5-(2,3-Dihydro-benzofuran-5-yl)-3-trifluoromethyl-pyrazol-1-yl]-benzenesulfonamide
CID 10549466

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole (CID 118855478) is 3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole is CCOc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is NILPISAXGNKXKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3N2O3S/c1-3-33-21-12-6-17(7-13-21)23-16-24(18-4-8-19(9-5-18)25(26,27)28)30(29-23)20-10-14-22(15-11-20)34(2,31)32/h4-16H,3H2,1-2H3.
What are the key properties of 3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 486.52 g/mol, XLogP of 6.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 118855478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).