5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole

C25H23F3N2O3S — CID 118855466

IUPAC5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESCCOc1ccc(C2=NN(c3ccc(S(C)(=O)=O)cc3)C(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C25H23F3N2O3S/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/h4-15,24H,3,16H2,1-2H3
InChIKeyGYOZUJLSYSMGSM-UHFFFAOYSA-N
MW488.53 g/mol
LogP5.86
Rot. Bonds6

About 5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole

5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (PubChem CID 118855466) has the molecular formula C25H23F3N2O3S and a molecular weight of 488.53 g/mol. Its IUPAC name is 5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
PubChem CID118855466
Molecular FormulaC25H23F3N2O3S
Molecular Weight488.53 g/mol
Exact Mass488.14
IUPAC Name5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESCCOc1ccc(C2=NN(c3ccc(S(C)(=O)=O)cc3)C(c3ccc(C(F)(F)F)cc3)C2)cc1
InChIInChI=1S/C25H23F3N2O3S/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/h4-15,24H,3,16H2,1-2H3
InChIKeyGYOZUJLSYSMGSM-UHFFFAOYSA-N
XLogP5.86
TPSA58.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.53
LogP ≤ 55.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The IUPAC name of 5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (CID 118855466) is 5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.
What is the SMILES notation for 5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The canonical SMILES for 5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is CCOc1ccc(C2=NN(c3ccc(S(C)(=O)=O)cc3)C(c3ccc(C(F)(F)F)cc3)C2)cc1.
What is the InChIKey of 5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The InChIKey is GYOZUJLSYSMGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F3N2O3S/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/h4-15,24H,3,16H2,1-2H3.
What are the key properties of 5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole has a molecular weight of 488.53 g/mol, XLogP of 5.86, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxyphenyl)-2-(4-methylsulfonylphenyl)-3-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 118855466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).