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

C24H19F3N2O3S — CID 118855477

IUPAC3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C24H19F3N2O3S/c1-32-20-11-5-16(6-12-20)22-15-23(17-3-7-18(8-4-17)24(25,26)27)29(28-22)19-9-13-21(14-10-19)33(2,30)31/h3-15H,1-2H3
InChIKeyREYHZMRVWMDCQJ-UHFFFAOYSA-N
MW472.49 g/mol
LogP5.64
Rot. Bonds5

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

3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole (PubChem CID 118855477) has the molecular formula C24H19F3N2O3S and a molecular weight of 472.49 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
PubChem CID118855477
Molecular FormulaC24H19F3N2O3S
Molecular Weight472.49 g/mol
Exact Mass472.11
IUPAC Name3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole
SMILESCOc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1
InChIInChI=1S/C24H19F3N2O3S/c1-32-20-11-5-16(6-12-20)22-15-23(17-3-7-18(8-4-17)24(25,26)27)29(28-22)19-9-13-21(14-10-19)33(2,30)31/h3-15H,1-2H3
InChIKeyREYHZMRVWMDCQJ-UHFFFAOYSA-N
XLogP5.64
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.49
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The IUPAC name of 3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole (CID 118855477) is 3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole.
What is the SMILES notation for 3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The canonical SMILES for 3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole is COc1ccc(-c2cc(-c3ccc(C(F)(F)F)cc3)n(-c3ccc(S(C)(=O)=O)cc3)n2)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
The InChIKey is REYHZMRVWMDCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N2O3S/c1-32-20-11-5-16(6-12-20)22-15-23(17-3-7-18(8-4-17)24(25,26)27)29(28-22)19-9-13-21(14-10-19)33(2,30)31/h3-15H,1-2H3.
What are the key properties of 3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole?
3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole has a molecular weight of 472.49 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1-(4-methylsulfonylphenyl)-5-[4-(trifluoromethyl)phenyl]pyrazole is sourced from PubChem (CID 118855477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).