2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

C22H23F3N2O3S — CID 10026864

IUPAC2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCC1=C(CSc2ccc(OCC(=O)O)c(C)c2)C(C)NN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O3S/c1-13-10-18(8-9-20(13)30-11-21(28)29)31-12-19-14(2)26-27(15(19)3)17-6-4-16(5-7-17)22(23,24)25/h4-10,14,26H,11-12H2,1-3H3,(H,28,29)
InChIKeyIQNPOOMQBGSKKY-UHFFFAOYSA-N
MW452.50 g/mol
LogP5.26
Rot. Bonds7

About 2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid

2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (PubChem CID 10026864) has the molecular formula C22H23F3N2O3S and a molecular weight of 452.50 g/mol. Its IUPAC name is 2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
PubChem CID10026864
Molecular FormulaC22H23F3N2O3S
Molecular Weight452.50 g/mol
Exact Mass452.14
IUPAC Name2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid
SMILESCC1=C(CSc2ccc(OCC(=O)O)c(C)c2)C(C)NN1c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C22H23F3N2O3S/c1-13-10-18(8-9-20(13)30-11-21(28)29)31-12-19-14(2)26-27(15(19)3)17-6-4-16(5-7-17)22(23,24)25/h4-10,14,26H,11-12H2,1-3H3,(H,28,29)
InChIKeyIQNPOOMQBGSKKY-UHFFFAOYSA-N
XLogP5.26
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.50
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The IUPAC name of 2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid (CID 10026864) is 2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid.
What is the SMILES notation for 2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The canonical SMILES for 2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is CC1=C(CSc2ccc(OCC(=O)O)c(C)c2)C(C)NN1c1ccc(C(F)(F)F)cc1.
What is the InChIKey of 2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
The InChIKey is IQNPOOMQBGSKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3N2O3S/c1-13-10-18(8-9-20(13)30-11-21(28)29)31-12-19-14(2)26-27(15(19)3)17-6-4-16(5-7-17)22(23,24)25/h4-10,14,26H,11-12H2,1-3H3,(H,28,29).
What are the key properties of 2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid?
2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid has a molecular weight of 452.50 g/mol, XLogP of 5.26, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3,5-dimethyl-2-[4-(trifluoromethyl)phenyl]-1,5-dihydropyrazol-4-yl]methylsulfanyl]-2-methylphenoxy]acetic acid is sourced from PubChem (CID 10026864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).