2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

C17H13F3N2O3S2 — CID 68655815

IUPAC2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCS(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)O)s2)c1
InChIInChI=1S/C17H13F3N2O3S2/c1-27(25)11-4-2-3-10(7-11)13-5-6-14(26-13)12-8-15(17(18,19)20)21-22(12)9-16(23)24/h2-8H,9H2,1H3,(H,23,24)
InChIKeyMYEXTDAQXQAQLL-UHFFFAOYSA-N
MW414.43 g/mol
LogP4.12
Rot. Bonds5

About 2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid

2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (PubChem CID 68655815) has the molecular formula C17H13F3N2O3S2 and a molecular weight of 414.43 g/mol. Its IUPAC name is 2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
PubChem CID68655815
Molecular FormulaC17H13F3N2O3S2
Molecular Weight414.43 g/mol
Exact Mass414.03
IUPAC Name2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid
SMILESCS(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)O)s2)c1
InChIInChI=1S/C17H13F3N2O3S2/c1-27(25)11-4-2-3-10(7-11)13-5-6-14(26-13)12-8-15(17(18,19)20)21-22(12)9-16(23)24/h2-8H,9H2,1H3,(H,23,24)
InChIKeyMYEXTDAQXQAQLL-UHFFFAOYSA-N
XLogP4.12
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.43
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid (CID 68655815) is 2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is CS(=O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3CC(=O)O)s2)c1.
What is the InChIKey of 2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
The InChIKey is MYEXTDAQXQAQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N2O3S2/c1-27(25)11-4-2-3-10(7-11)13-5-6-14(26-13)12-8-15(17(18,19)20)21-22(12)9-16(23)24/h2-8H,9H2,1H3,(H,23,24).
What are the key properties of 2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid?
2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid has a molecular weight of 414.43 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-(3-methylsulfinylphenyl)thiophen-2-yl]-3-(trifluoromethyl)pyrazol-1-yl]acetic acid is sourced from PubChem (CID 68655815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).