2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

C20H17F3N2O4S2 — CID 18914479

IUPAC2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCSc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O4S2/c1-30-14-7-3-12(4-8-14)17-18(13-5-9-15(10-6-13)31(2,28)29)24-25(11-16(26)27)19(17)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyXJNHWZCVRGWDTF-UHFFFAOYSA-N
MW470.49 g/mol
LogP4.45
Rot. Bonds6

About 2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid

2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 18914479) has the molecular formula C20H17F3N2O4S2 and a molecular weight of 470.49 g/mol. Its IUPAC name is 2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID18914479
Molecular FormulaC20H17F3N2O4S2
Molecular Weight470.49 g/mol
Exact Mass470.06
IUPAC Name2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCSc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1
InChIInChI=1S/C20H17F3N2O4S2/c1-30-14-7-3-12(4-8-14)17-18(13-5-9-15(10-6-13)31(2,28)29)24-25(11-16(26)27)19(17)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27)
InChIKeyXJNHWZCVRGWDTF-UHFFFAOYSA-N
XLogP4.45
TPSA89.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 18914479) is 2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is CSc1ccc(-c2c(-c3ccc(S(C)(=O)=O)cc3)nn(CC(=O)O)c2C(F)(F)F)cc1.
What is the InChIKey of 2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is XJNHWZCVRGWDTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O4S2/c1-30-14-7-3-12(4-8-14)17-18(13-5-9-15(10-6-13)31(2,28)29)24-25(11-16(26)27)19(17)20(21,22)23/h3-10H,11H2,1-2H3,(H,26,27).
What are the key properties of 2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 470.49 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfanylphenyl)-3-(4-methylsulfonylphenyl)-5-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 18914479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).